<?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">
         <array dataType="xsd:double" dictRef="cc:force" size="249">-0.001883 -0.017782 0.104230 -0.002847 -0.002059 0.071644 -0.006684 -0.008416 0.103427 0.006221 0.010348 0.087497 -0.003160 0.003003 0.110601 -0.006585 0.000985 0.099535 -0.012546 0.006131 0.107010 0.013917 0.007067 0.104283 -0.003304 -0.012180 0.110000 0.007288 0.002808 0.107384 0.001983 0.002680 0.096066 -0.015323 0.004387 0.103469 0.006626 0.008552 0.107917 -0.000923 0.006055 0.089914 0.003211 0.002930 0.094604 0.010918 -0.000095 0.088725 -0.004238 0.005307 0.027431 0.000466 0.009669 0.023626 0.021966 0.013484 0.014448 0.015013 -0.005182 0.024623 -0.010877 0.018044 0.039150 0.019457 -0.009775 0.022469 0.012377 0.015762 0.059545 0.008310 -0.018403 0.042069 0.003773 -0.014832 0.041614 0.002392 0.004352 0.027701 -0.005552 0.014774 0.040399 -0.010788 -0.008552 0.021146 -0.019832 -0.004909 0.023558 0.004761 0.011267 0.033704 -0.011929 -0.013028 0.014678 -0.004892 -0.003726 0.025667 -0.020921 0.001488 -0.138934 0.003221 0.006021 -0.123452 -0.005168 0.023038 -0.147637 0.005453 -0.001739 -0.139255 -0.005973 0.012194 -0.126775 -0.021043 0.023480 -0.138347 -0.021510 0.002258 -0.145000 0.017093 0.017713 -0.113480 0.026401 0.022693 -0.140208 0.010814 -0.022598 -0.104350 -0.049143 -0.016071 -0.158667 0.008911 -0.012716 -0.121093 0.007378 0.005529 -0.092627 -0.008804 0.064576 -0.172664 0.027488 -0.027250 -0.210582 -0.011149 -0.030528 -0.123936 -0.003266 -0.008926 0.029361 0.040306 -0.014187 -0.395804 -0.067898 0.031915 0.018021 -0.002056 -0.031243 -0.036381 -0.023086 0.004095 -0.009846 -0.000982 -0.013027 0.018624 -0.002145 -0.014248 0.015408 0.007156 0.011120 -0.001972 0.008547 -0.008802 0.002957 -0.049914 -0.013269 -0.019943 -0.020162 -0.039364 -0.003991 -0.018742 0.046186 -0.005637 -0.001105 0.004602 -0.017665 0.063139 0.006927 0.461575 0.082121 0.003471 0.009555 0.015998 -0.010468 -0.020439 0.006546 0.217540 1.000935 -0.026150 0.139104 -0.077366 0.111059 -0.000427 -0.322287 0.011583 -0.018283 0.020362 0.045828 0.041383 -0.023121 0.096968 -0.093687 -0.013199 -0.014523 -0.003100 0.017913 0.059917 0.009813 -0.021394 0.081278 0.078325 0.042254 0.006523 -0.016701 0.022027 0.015835 -0.030604 0.008093 0.096953 -0.045633 -0.227925 -0.175369 0.042860 -0.208372 -0.028140 -0.109738 0.056751 -0.001440 -0.007145 -0.004864 -0.123663 -0.049548 0.394820 4.161325 3.984307 2.230658 -3.763071 -3.590362 -7.585797 -0.569728 -0.599641 4.775558</array>
         <array dataType="xsd:double" dictRef="cc:force" size="501">0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000</array>
         <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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-11-26T13:14:09.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.282675436</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.282675435613555</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.395769336</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="10.28267544"
                        xFract="0.7500"
                        y3="4.45252907"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="11.56800987"
                        xFract="0.7500"
                        y3="6.67879361"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.28533443"
                        xFract="0.0000"
                        y3="2.22626454"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.57066886"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="2.57066886"
                        xFract="0.0000"
                        y3="4.45252907"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="3.85600329"
                        xFract="0.2500"
                        y3="2.22626454"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="3.85600329"
                        xFract="0.0000"
                        y3="6.67879361"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.14133772"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="5.14133772"
                        xFract="0.2500"
                        y3="4.45252907"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="6.42667215"
                        xFract="0.5000"
                        y3="2.22626454"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.42667215"
                        xFract="0.2500"
                        y3="6.67879361"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="7.71200658"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="7.71200658"
                        xFract="0.5000"
                        y3="4.45252907"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.99734101"
                        xFract="0.7500"
                        y3="2.22626454"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.99734101"
                        xFract="0.5000"
                        y3="6.67879361"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.28267538"
                        xFract="0.83333333"
                        y3="2.96835269"
                        yFract="0.33333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.28267538"
                        xFract="0.58333333"
                        y3="7.42088176"
                        yFract="0.83333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="11.56800981"
                        xFract="0.83333333"
                        y3="5.19461722"
                        yFract="0.58333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.28533438"
                        xFract="0.08333333"
                        y3="0.74208815"
                        yFract="0.08333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="12.85334424"
                        xFract="0.83333333"
                        y3="7.42088176"
                        yFract="0.83333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.57066881"
                        xFract="0.08333333"
                        y3="2.96835269"
                        yFract="0.33333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.85600324"
                        xFract="0.33333333"
                        y3="0.74208815"
                        yFract="0.08333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.85600324"
                        xFract="0.08333333"
                        y3="5.19461722"
                        yFract="0.58333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.14133767"
                        xFract="0.33333333"
                        y3="2.96835269"
                        yFract="0.33333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.14133767"
                        xFract="0.08333333"
                        y3="7.42088176"
                        yFract="0.83333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.4266721"
                        xFract="0.58333333"
                        y3="0.74208815"
                        yFract="0.08333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.4266721"
                        xFract="0.33333333"
                        y3="5.19461722"
                        yFract="0.58333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.71200653"
                        xFract="0.58333333"
                        y3="2.96835269"
                        yFract="0.33333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.71200653"
                        xFract="0.33333333"
                        y3="7.42088176"
                        yFract="0.83333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.99734096"
                        xFract="0.83333333"
                        y3="0.74208815"
                        yFract="0.08333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.99734096"
                        xFract="0.58333333"
                        y3="5.19461722"
                        yFract="0.58333333"
                        z3="2.09894229"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="10.28267549"
                        xFract="0.91666667"
                        y3="1.48417639"
                        yFract="0.16666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="10.28267549"
                        xFract="0.66666667"
                        y3="5.93670546"
                        yFract="0.66666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="11.56800992"
                        xFract="0.91666667"
                        y3="3.71044092"
                        yFract="0.41666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.56800992"
                        xFract="0.66666667"
                        y3="8.16297"
                        yFract="0.91666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="12.85334435"
                        xFract="0.91666667"
                        y3="5.93670546"
                        yFract="0.66666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="14.13867878"
                        xFract="0.91666667"
                        y3="8.16297"
                        yFract="0.91666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="2.57066891"
                        xFract="0.16666667"
                        y3="1.48417639"
                        yFract="0.16666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="3.85600334"
                        xFract="0.16666667"
                        y3="3.71044092"
                        yFract="0.41666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.14133777"
                        xFract="0.41666667"
                        y3="1.48417639"
                        yFract="0.16666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="5.14133777"
                        xFract="0.16666667"
                        y3="5.93670546"
                        yFract="0.66666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.4266722"
                        xFract="0.41666667"
                        y3="3.71044092"
                        yFract="0.41666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="6.4266722"
                        xFract="0.16666667"
                        y3="8.16297"
                        yFract="0.91666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.71200663"
                        xFract="0.66666667"
                        y3="1.48417639"
                        yFract="0.16666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="7.71200663"
                        xFract="0.41666667"
                        y3="5.93670546"
                        yFract="0.66666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.99734106"
                        xFract="0.66666667"
                        y3="3.71044092"
                        yFract="0.41666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="8.99734106"
                        xFract="0.41666667"
                        y3="8.16297"
                        yFract="0.91666667"
                        z3="4.19788458"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.28007973"
                        xFract="0.9995393"
                        y3="0.00370922"
                        yFract="0.00041653"
                        z3="6.25376691"
                        zFract="0.30662079"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="10.26705189"
                        xFract="0.74808407"
                        y3="4.45959123"
                        yFract="0.50079305"
                        z3="6.27151775"
                        zFract="0.30749111"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="11.56468255"
                        xFract="0.99940389"
                        y3="2.23111824"
                        yFract="0.25054505"
                        z3="6.25255499"
                        zFract="0.30656137"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="11.564119"
                        xFract="0.74935294"
                        y3="6.68357865"
                        yFract="0.75053734"
                        z3="6.25954666"
                        zFract="0.30690417"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="12.85188585"
                        xFract="0.99953308"
                        y3="4.45831887"
                        yFract="0.50065017"
                        z3="6.25395312"
                        zFract="0.30662992"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="14.1363262"
                        xFract="0.99949235"
                        y3="6.68376023"
                        yFract="0.75055773"
                        z3="6.25946344"
                        zFract="0.30690009"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="2.56780652"
                        xFract="0.24957279"
                        y3="0.00265095"
                        yFract="0.00029769"
                        z3="6.25242283"
                        zFract="0.30655489"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="3.85413107"
                        xFract="0.24952729"
                        y3="2.23144078"
                        yFract="0.25058127"
                        z3="6.25295577"
                        zFract="0.30658102"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.13866731"
                        xFract="0.49948301"
                        y3="0.00458236"
                        yFract="0.00051458"
                        z3="6.25371041"
                        zFract="0.30661802"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="5.15304341"
                        xFract="0.25070806"
                        y3="4.4601933"
                        yFract="0.50086066"
                        z3="6.27358711"
                        zFract="0.30759257"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="6.43242895"
                        xFract="0.49971"
                        y3="2.24140055"
                        yFract="0.25169971"
                        z3="6.27240905"
                        zFract="0.30753481"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="6.4285037"
                        xFract="0.25076096"
                        y3="6.66841316"
                        yFract="0.74883432"
                        z3="6.27393751"
                        zFract="0.30760975"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="7.70880872"
                        xFract="0.74936564"
                        y3="0.00575917"
                        yFract="0.00064673"
                        z3="6.25940042"
                        zFract="0.306897"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="7.70938115"
                        xFract="0.49954697"
                        y3="4.45605022"
                        yFract="0.50039541"
                        z3="6.21937576"
                        zFract="0.3049346"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="8.98538277"
                        xFract="0.74800844"
                        y3="2.24102218"
                        yFract="0.25165722"
                        z3="6.27259404"
                        zFract="0.30754388"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="8.98979625"
                        xFract="0.49975571"
                        y3="6.67007654"
                        yFract="0.74902111"
                        z3="6.27118163"
                        zFract="0.30747463"/>
                  <atom elementType="Cu"
                        id="a65"
                        x3="10.29681859"
                        xFract="0.83493624"
                        y3="2.96430142"
                        yFract="0.33287839"
                        z3="8.32221935"
                        zFract="0.40803655"/>
                  <atom elementType="Cu"
                        id="a66"
                        x3="10.28002379"
                        xFract="0.58250939"
                        y3="7.43096353"
                        yFract="0.83446547"
                        z3="8.32537499"
                        zFract="0.40819127"/>
                  <atom elementType="Cu"
                        id="a67"
                        x3="11.56842765"
                        xFract="0.83296852"
                        y3="5.20183824"
                        yFract="0.58414422"
                        z3="8.32478249"
                        zFract="0.40816222"/>
                  <atom elementType="Cu"
                        id="a68"
                        x3="1.27975757"
                        xFract="0.08250687"
                        y3="0.74714818"
                        yFract="0.08390155"
                        z3="8.31893115"
                        zFract="0.40787533"/>
                  <atom elementType="Cu"
                        id="a69"
                        x3="12.84947395"
                        xFract="0.83259834"
                        y3="7.42726847"
                        yFract="0.83405053"
                        z3="8.32331053"
                        zFract="0.40809005"/>
                  <atom elementType="Cu"
                        id="a70"
                        x3="2.56678746"
                        xFract="0.08244678"
                        y3="2.97741955"
                        yFract="0.3343515"
                        z3="8.31885242"
                        zFract="0.40787147"/>
                  <atom elementType="Cu"
                        id="a71"
                        x3="3.85209633"
                        xFract="0.33261292"
                        y3="0.74815178"
                        yFract="0.08401425"
                        z3="8.31864092"
                        zFract="0.4078611"/>
                  <atom elementType="Cu"
                        id="a72"
                        x3="3.85095326"
                        xFract="0.08243469"
                        y3="5.20187529"
                        yFract="0.58414838"
                        z3="8.32650206"
                        zFract="0.40824653"/>
                  <atom elementType="Cu"
                        id="a73"
                        x3="5.11948698"
                        xFract="0.33141654"
                        y3="2.96464444"
                        yFract="0.33291691"
                        z3="8.32476271"
                        zFract="0.40816125"/>
                  <atom elementType="Cu"
                        id="a74"
                        x3="5.13701781"
                        xFract="0.08245452"
                        y3="7.42905126"
                        yFract="0.83425073"
                        z3="8.32658588"
                        zFract="0.40825064"/>
                  <atom elementType="Cu"
                        id="a75"
                        x3="6.4199191"
                        xFract="0.58249907"
                        y3="0.74524989"
                        yFract="0.08368838"
                        z3="8.3256279"
                        zFract="0.40820367"/>
                  <atom elementType="Cu"
                        id="a76"
                        x3="6.41710057"
                        xFract="0.33189407"
                        y3="5.20367224"
                        yFract="0.58435017"
                        z3="8.39359782"
                        zFract="0.41153622"/>
                  <atom elementType="Cu"
                        id="a77"
                        x3="7.70816492"
                        xFract="0.58342922"
                        y3="2.95999101"
                        yFract="0.33239435"
                        z3="8.38551375"
                        zFract="0.41113986"/>
                  <atom elementType="Cu"
                        id="a78"
                        x3="7.70847062"
                        xFract="0.3315096"
                        y3="7.44723824"
                        yFract="0.83629305"
                        z3="8.32395136"
                        zFract="0.40812147"/>
                  <atom elementType="Cu"
                        id="a79"
                        x3="8.99513974"
                        xFract="0.8330138"
                        y3="0.7439664"
                        yFract="0.08354425"
                        z3="8.32530523"
                        zFract="0.40818785"/>
                  <atom elementType="Cu"
                        id="a80"
                        x3="9.00408536"
                        xFract="0.58328807"
                        y3="5.20710496"
                        yFract="0.58473565"
                        z3="8.38257533"
                        zFract="0.41099579"/>
                  <atom elementType="O"
                        id="a81"
                        x3="10.81572856"
                        xFract="0.77149357"
                        y3="4.99300118"
                        yFract="0.56069271"
                        z3="10.68092257"
                        zFract="0.52368324"/>
                  <atom elementType="C"
                        id="a82"
                        x3="10.26705189"
                        xFract="0.74808407"
                        y3="4.45959123"
                        yFract="0.50079305"
                        z3="9.77656273"
                        zFract="0.47934268"/>
                  <atom elementType="H"
                        id="a83"
                        x3="10.81572856"
                        xFract="0.77149357"
                        y3="4.99300118"
                        yFract="0.56069271"
                        z3="11.5809226"
                        zFract="0.56781004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a33 a63" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a54" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a52" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a56" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a41 a56" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a42 a60" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a62" order="S"/>
                  <bond atomRefs2="a43 a58" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a59" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a60" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a48 a64" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a79" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a50 a63" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a80" order="S"/>
                  <bond atomRefs2="a50 a64" order="S"/>
                  <bond atomRefs2="a50 a67" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a65" order="S"/>
                  <bond atomRefs2="a51 a63" order="S"/>
                  <bond atomRefs2="a52 a66" order="S"/>
                  <bond atomRefs2="a52 a64" order="S"/>
                  <bond atomRefs2="a52 a69" order="S"/>
                  <bond atomRefs2="a52 a67" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a67" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a68" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a73" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a70" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a71" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a76" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a72" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a73" order="S"/>
                  <bond atomRefs2="a59 a77" order="S"/>
                  <bond atomRefs2="a59 a75" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a78" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a60 a74" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a75" order="S"/>
                  <bond atomRefs2="a61 a79" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a80" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a76" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a77" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a78" order="S"/>
                  <bond atomRefs2="a65 a79" order="S"/>
                  <bond atomRefs2="a65 a82" order="S"/>
                  <bond atomRefs2="a65 a80" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a77" order="S"/>
                  <bond atomRefs2="a66 a80" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a78" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a80" order="S"/>
                  <bond atomRefs2="a67 a82" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a70 a73" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a75" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a72 a76" order="S"/>
                  <bond atomRefs2="a73 a76" order="S"/>
                  <bond atomRefs2="a73 a77" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a74 a78" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a79" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a80" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a80" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
               </bondArray>
               <formula concise="CHCu80O">
                  <atomArray count="1 1 80 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5111.690099999999</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">891.0000</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">0.03</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: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:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Cu O C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 16.00 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 6.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">80 1 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.2826754356</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.282675435600158</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.3957693359</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="10.28267543"
                        xFract="0.7500"
                        y3="4.45252907"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="11.56800987"
                        xFract="0.7500"
                        y3="6.67879361"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.28533443"
                        xFract="-0.0000"
                        y3="2.22626454"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.57066886"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="2.57066886"
                        xFract="-0.0000"
                        y3="4.45252907"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="3.85600329"
                        xFract="0.2500"
                        y3="2.22626454"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="3.85600329"
                        xFract="-0.0000"
                        y3="6.67879361"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.14133772"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="5.14133772"
                        xFract="0.2500"
                        y3="4.45252907"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="6.42667215"
                        xFract="0.5000"
                        y3="2.22626454"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.42667215"
                        xFract="0.2500"
                        y3="6.67879361"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="7.71200658"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="7.71200658"
                        xFract="0.5000"
                        y3="4.45252907"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.99734101"
                        xFract="0.7500"
                        y3="2.22626454"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.99734101"
                        xFract="0.5000"
                        y3="6.67879361"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.28267543"
                        xFract="0.83333333"
                        y3="2.96835271"
                        yFract="0.33333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.28267543"
                        xFract="0.58333333"
                        y3="7.42088179"
                        yFract="0.83333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="11.56800986"
                        xFract="0.83333333"
                        y3="5.19461725"
                        yFract="0.58333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.28533443"
                        xFract="0.08333333"
                        y3="0.74208818"
                        yFract="0.08333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="12.85334429"
                        xFract="0.83333333"
                        y3="7.42088179"
                        yFract="0.83333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.57066886"
                        xFract="0.08333333"
                        y3="2.96835271"
                        yFract="0.33333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.85600329"
                        xFract="0.33333333"
                        y3="0.74208818"
                        yFract="0.08333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.85600329"
                        xFract="0.08333333"
                        y3="5.19461725"
                        yFract="0.58333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.14133772"
                        xFract="0.33333333"
                        y3="2.96835271"
                        yFract="0.33333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.14133772"
                        xFract="0.08333333"
                        y3="7.42088179"
                        yFract="0.83333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.42667215"
                        xFract="0.58333333"
                        y3="0.74208818"
                        yFract="0.08333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.42667215"
                        xFract="0.33333333"
                        y3="5.19461725"
                        yFract="0.58333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.71200658"
                        xFract="0.58333333"
                        y3="2.96835271"
                        yFract="0.33333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.71200658"
                        xFract="0.33333333"
                        y3="7.42088179"
                        yFract="0.83333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.997341"
                        xFract="0.83333333"
                        y3="0.74208818"
                        yFract="0.08333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.997341"
                        xFract="0.58333333"
                        y3="5.19461725"
                        yFract="0.58333333"
                        z3="2.09894233"
                        zFract="0.10291067"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="10.28267544"
                        xFract="0.91666667"
                        y3="1.48417636"
                        yFract="0.16666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="10.28267544"
                        xFract="0.66666667"
                        y3="5.93670543"
                        yFract="0.66666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="11.56800987"
                        xFract="0.91666667"
                        y3="3.71044089"
                        yFract="0.41666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.56800987"
                        xFract="0.66666667"
                        y3="8.16296997"
                        yFract="0.91666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="12.85334429"
                        xFract="0.91666667"
                        y3="5.93670543"
                        yFract="0.66666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="14.13867872"
                        xFract="0.91666667"
                        y3="8.16296997"
                        yFract="0.91666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="2.57066886"
                        xFract="0.16666667"
                        y3="1.48417636"
                        yFract="0.16666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="3.85600329"
                        xFract="0.16666667"
                        y3="3.71044089"
                        yFract="0.41666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.14133772"
                        xFract="0.41666667"
                        y3="1.48417636"
                        yFract="0.16666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="5.14133772"
                        xFract="0.16666667"
                        y3="5.93670543"
                        yFract="0.66666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.42667215"
                        xFract="0.41666667"
                        y3="3.71044089"
                        yFract="0.41666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="6.42667215"
                        xFract="0.16666667"
                        y3="8.16296997"
                        yFract="0.91666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.71200658"
                        xFract="0.66666667"
                        y3="1.48417636"
                        yFract="0.16666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="7.71200658"
                        xFract="0.41666667"
                        y3="5.93670543"
                        yFract="0.66666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.99734101"
                        xFract="0.66666667"
                        y3="3.71044089"
                        yFract="0.41666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="8.99734101"
                        xFract="0.41666667"
                        y3="8.16296997"
                        yFract="0.91666667"
                        z3="4.19788467"
                        zFract="0.20582134"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="0.00162812"
                        xFract="-0.00004179"
                        y3="0.00356427"
                        yFract="0.00040025"
                        z3="6.26092225"
                        zFract="0.30697161"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="10.28661594"
                        xFract="0.75026147"
                        y3="4.45469739"
                        yFract="0.50024349"
                        z3="6.22868249"
                        zFract="0.30539091"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="11.55394119"
                        xFract="0.99782278"
                        y3="2.24067336"
                        yFract="0.25161805"
                        z3="6.27923887"
                        zFract="0.30786967"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="11.57098827"
                        xFract="0.75075154"
                        y3="6.6705674"
                        yFract="0.74907623"
                        z3="6.27001203"
                        zFract="0.30741728"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="2.56080183"
                        xFract="-0.00149026"
                        y3="4.46198056"
                        yFract="0.50106136"
                        z3="6.27440306"
                        zFract="0.30763258"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="3.85638974"
                        xFract="-0.00004971"
                        y3="6.68034825"
                        yFract="0.75017458"
                        z3="6.26218342"
                        zFract="0.30703345"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="2.57210971"
                        xFract="0.25010881"
                        y3="0.00055774"
                        yFract="0.00006263"
                        z3="6.2570253"
                        zFract="0.30678055"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="3.84928885"
                        xFract="0.24903984"
                        y3="2.23173539"
                        yFract="0.25061435"
                        z3="6.25779439"
                        zFract="0.30681826"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.14082231"
                        xFract="0.50022739"
                        y3="-0.00494252"
                        yFract="-0.00055502"
                        z3="6.25732603"
                        zFract="0.30679529"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="5.14541218"
                        xFract="0.25034718"
                        y3="4.45340294"
                        yFract="0.50009813"
                        z3="6.2561787"
                        zFract="0.30673904"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="6.43225185"
                        xFract="0.50025058"
                        y3="2.23146601"
                        yFract="0.2505841"
                        z3="6.25605468"
                        zFract="0.30673296"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="6.42959059"
                        xFract="0.25022904"
                        y3="6.67976935"
                        yFract="0.75010957"
                        z3="6.26136075"
                        zFract="0.30699311"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="7.71283297"
                        xFract="0.74982996"
                        y3="0.00445986"
                        yFract="0.00050082"
                        z3="6.25497397"
                        zFract="0.30667997"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="7.72891908"
                        xFract="0.50123579"
                        y3="4.45981284"
                        yFract="0.50081794"
                        z3="6.27004418"
                        zFract="0.30741886"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="9.00932237"
                        xFract="0.75066109"
                        y3="2.23524282"
                        yFract="0.25100822"
                        z3="6.26691458"
                        zFract="0.30726542"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="9.00346316"
                        xFract="0.50164737"
                        y3="6.66005756"
                        yFract="0.74789602"
                        z3="6.27870935"
                        zFract="0.30784371"/>
                  <atom elementType="Cu"
                        id="a65"
                        x3="10.26097748"
                        xFract="0.83333068"
                        y3="2.93081804"
                        yFract="0.32911835"
                        z3="8.41839315"
                        zFract="0.41275193"/>
                  <atom elementType="Cu"
                        id="a66"
                        x3="10.28730678"
                        xFract="0.58257952"
                        y3="7.442329"
                        yFract="0.83574176"
                        z3="8.33368965"
                        zFract="0.40859894"/>
                  <atom elementType="Cu"
                        id="a67"
                        x3="11.62855273"
                        xFract="0.83634867"
                        y3="5.24577706"
                        yFract="0.58907836"
                        z3="8.4122345"
                        zFract="0.41244997"/>
                  <atom elementType="Cu"
                        id="a68"
                        x3="1.28845348"
                        xFract="0.08391724"
                        y3="0.73709115"
                        yFract="0.08277219"
                        z3="8.32656535"
                        zFract="0.40824963"/>
                  <atom elementType="Cu"
                        id="a69"
                        x3="12.87464186"
                        xFract="0.83427655"
                        y3="7.44097137"
                        yFract="0.83558931"
                        z3="8.32560257"
                        zFract="0.40820243"/>
                  <atom elementType="Cu"
                        id="a70"
                        x3="2.58311094"
                        xFract="0.08456607"
                        y3="2.96794788"
                        yFract="0.33328787"
                        z3="8.33566273"
                        zFract="0.40869568"/>
                  <atom elementType="Cu"
                        id="a71"
                        x3="3.85483059"
                        xFract="0.33306654"
                        y3="0.7448086"
                        yFract="0.08363882"
                        z3="8.3182102"
                        zFract="0.40783998"/>
                  <atom elementType="Cu"
                        id="a72"
                        x3="3.87955848"
                        xFract="0.08500054"
                        y3="5.20572287"
                        yFract="0.58458045"
                        z3="8.32632042"
                        zFract="0.40823762"/>
                  <atom elementType="Cu"
                        id="a73"
                        x3="5.14236642"
                        xFract="0.3332023"
                        y3="2.97246816"
                        yFract="0.33379548"
                        z3="8.31947985"
                        zFract="0.40790223"/>
                  <atom elementType="Cu"
                        id="a74"
                        x3="5.15001332"
                        xFract="0.08393352"
                        y3="7.42521889"
                        yFract="0.83382037"
                        z3="8.33325077"
                        zFract="0.40857742"/>
                  <atom elementType="Cu"
                        id="a75"
                        x3="6.42919052"
                        xFract="0.58339295"
                        y3="0.74538834"
                        yFract="0.08370393"
                        z3="8.31933564"
                        zFract="0.40789516"/>
                  <atom elementType="Cu"
                        id="a76"
                        x3="6.42489795"
                        xFract="0.33286107"
                        y3="5.19995532"
                        yFract="0.58393278"
                        z3="8.32635486"
                        zFract="0.40823931"/>
                  <atom elementType="Cu"
                        id="a77"
                        x3="7.69300137"
                        xFract="0.58205292"
                        y3="2.95823904"
                        yFract="0.33219761"
                        z3="8.32805493"
                        zFract="0.40832267"/>
                  <atom elementType="Cu"
                        id="a78"
                        x3="7.71216432"
                        xFract="0.3331392"
                        y3="7.42461248"
                        yFract="0.83375227"
                        z3="8.32661526"
                        zFract="0.40825208"/>
                  <atom elementType="Cu"
                        id="a79"
                        x3="8.99913094"
                        xFract="0.83402739"
                        y3="0.73282718"
                        yFract="0.08229336"
                        z3="8.32571135"
                        zFract="0.40820776"/>
                  <atom elementType="Cu"
                        id="a80"
                        x3="8.97616572"
                        xFract="0.58124999"
                        y3="5.19504518"
                        yFract="0.58338139"
                        z3="8.42187706"
                        zFract="0.41292274"/>
                  <atom elementType="O"
                        id="a81"
                        x3="10.38009735"
                        xFract="0.75705732"
                        y3="4.49557717"
                        yFract="0.50483412"
                        z3="10.95354904"
                        zFract="0.53705005"/>
                  <atom elementType="C"
                        id="a82"
                        x3="10.36364905"
                        xFract="0.75732827"
                        y3="4.46226216"
                        yFract="0.50109298"
                        z3="9.61631713"
                        zFract="0.47148587"/>
                  <atom elementType="H"
                        id="a83"
                        x3="9.70334753"
                        xFract="0.72501482"
                        y3="3.89409271"
                        yFract="0.43728998"
                        z3="11.32901467"
                        zFract="0.55545905"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a33 a63" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a52" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a56" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a56" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a42 a54" order="S"/>
                  <bond atomRefs2="a42 a60" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a58" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a43 a62" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a59" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a60" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a64" order="S"/>
                  <bond atomRefs2="a49 a68" order="S"/>
                  <bond atomRefs2="a49 a55" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a63" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a50 a80" order="S"/>
                  <bond atomRefs2="a50 a64" order="S"/>
                  <bond atomRefs2="a50 a67" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a51 a65" order="S"/>
                  <bond atomRefs2="a51 a63" order="S"/>
                  <bond atomRefs2="a52 a69" order="S"/>
                  <bond atomRefs2="a52 a67" order="S"/>
                  <bond atomRefs2="a52 a64" order="S"/>
                  <bond atomRefs2="a52 a66" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a72" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a68" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a70" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a73" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a57 a71" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a76" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a72" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a77" order="S"/>
                  <bond atomRefs2="a59 a75" order="S"/>
                  <bond atomRefs2="a59 a73" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a74" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a60 a78" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a79" order="S"/>
                  <bond atomRefs2="a61 a75" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a80" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a76" order="S"/>
                  <bond atomRefs2="a63 a77" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a64 a78" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a65 a77" order="S"/>
                  <bond atomRefs2="a65 a82" order="S"/>
                  <bond atomRefs2="a65 a79" order="S"/>
                  <bond atomRefs2="a65 a80" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a78" order="S"/>
                  <bond atomRefs2="a66 a80" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a80" order="S"/>
                  <bond atomRefs2="a67 a82" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a70 a73" order="S"/>
                  <bond atomRefs2="a71 a75" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a72 a76" order="S"/>
                  <bond atomRefs2="a73 a77" order="S"/>
                  <bond atomRefs2="a73 a76" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a78" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a79" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a80" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a80" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
               </bondArray>
               <formula concise="CHCu80O">
                  <atomArray count="1 1 80 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5111.690099999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
