<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jan22 (build Feb  3 2022 13:31:30) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-10-19T14:41:47.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">16.43994095318643</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.482342289</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">8.638252294859095</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">99.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Sn"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="-0.74831187"
                        xFract="0.0000"
                        y3="4.24117114"
                        yFract="0.5000"
                        z3="4.25380771"
                        zFract="0.5000"/>
                  <atom elementType="I"
                        id="a3"
                        x3="16.12947555"
                        xFract="0.99850583"
                        y3="5.84977534"
                        yFract="0.68964151"
                        z3="1.75756983"
                        zFract="0.19065701"/>
                  <atom elementType="I"
                        id="a4"
                        x3="-1.18671871"
                        xFract="0.00149417"
                        y3="2.63256694"
                        yFract="0.31035849"
                        z3="6.88578171"
                        zFract="0.80934299"/>
                  <atom elementType="I"
                        id="a5"
                        x3="-0.43840684"
                        xFract="0.00149417"
                        y3="1.6086042"
                        yFract="0.18964151"
                        z3="2.631974"
                        zFract="0.30934299"/>
                  <atom elementType="I"
                        id="a6"
                        x3="15.38116368"
                        xFract="0.99850583"
                        y3="6.87373809"
                        yFract="0.81035849"
                        z3="6.01137754"
                        zFract="0.69065701"/>
                  <atom elementType="I"
                        id="a7"
                        x3="3.13569398"
                        xFract="0.19742878"
                        y3="8.37635305"
                        yFract="0.98750472"
                        z3="0.65160217"
                        zFract="0.07344055"/>
                  <atom elementType="I"
                        id="a8"
                        x3="11.80706286"
                        xFract="0.80257122"
                        y3="0.10598924"
                        yFract="0.01249528"
                        z3="7.99174937"
                        zFract="0.92655945"/>
                  <atom elementType="I"
                        id="a9"
                        x3="12.55537473"
                        xFract="0.80257122"
                        y3="4.1351819"
                        yFract="0.48750472"
                        z3="3.73794166"
                        zFract="0.42655945"/>
                  <atom elementType="I"
                        id="a10"
                        x3="2.38738211"
                        xFract="0.19742878"
                        y3="4.34716039"
                        yFract="0.51249528"
                        z3="4.90540988"
                        zFract="0.57344055"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.92385318"
                        xFract="0.15957849"
                        y3="7.78348109"
                        yFract="0.91760988"
                        z3="3.99809959"
                        zFract="0.4673976"/>
                  <atom elementType="N"
                        id="a12"
                        x3="13.01890366"
                        xFract="0.84042151"
                        y3="0.6988612"
                        yFract="0.08239012"
                        z3="4.64525195"
                        zFract="0.5326024"/>
                  <atom elementType="N"
                        id="a13"
                        x3="13.76721553"
                        xFract="0.84042151"
                        y3="3.54230995"
                        yFract="0.41760988"
                        z3="0.39144424"
                        zFract="0.0326024"/>
                  <atom elementType="N"
                        id="a14"
                        x3="1.17554131"
                        xFract="0.15957849"
                        y3="4.94003234"
                        yFract="0.58239012"
                        z3="8.2519073"
                        zFract="0.9673976"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.27491125"
                        xFract="0.19255179"
                        y3="0.26806449"
                        yFract="0.03160265"
                        z3="5.08833671"
                        zFract="0.5950199"/>
                  <atom elementType="C"
                        id="a16"
                        x3="12.6678456"
                        xFract="0.80744821"
                        y3="8.21427779"
                        yFract="0.96839735"
                        z3="3.55501483"
                        zFract="0.4049801"/>
                  <atom elementType="C"
                        id="a17"
                        x3="11.91953372"
                        xFract="0.80744821"
                        y3="4.50923564"
                        yFract="0.53160265"
                        z3="7.80882254"
                        zFract="0.9049801"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.02322312"
                        xFract="0.19255179"
                        y3="3.97310665"
                        yFract="0.46839735"
                        z3="0.834529"
                        zFract="0.0950199"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.65730113"
                        xFract="0.28268834"
                        y3="8.45512695"
                        yFract="0.99679153"
                        z3="5.66560988"
                        zFract="0.6614355"/>
                  <atom elementType="C"
                        id="a20"
                        x3="11.28545571"
                        xFract="0.71731166"
                        y3="0.02721534"
                        yFract="0.00320847"
                        z3="2.97774166"
                        zFract="0.3385645"/>
                  <atom elementType="C"
                        id="a21"
                        x3="10.53714384"
                        xFract="0.71731166"
                        y3="4.2139558"
                        yFract="0.49679153"
                        z3="7.23154937"
                        zFract="0.8385645"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.40561301"
                        xFract="0.28268834"
                        y3="4.26838649"
                        yFract="0.50320847"
                        z3="1.41180217"
                        zFract="0.1614355"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.75207675"
                        xFract="0.33806213"
                        y3="0.01222365"
                        yFract="0.00144107"
                        z3="4.62452881"
                        zFract="0.53818154"/>
                  <atom elementType="C"
                        id="a24"
                        x3="10.1906801"
                        xFract="0.66193787"
                        y3="8.47011864"
                        yFract="0.99855893"
                        z3="4.01882273"
                        zFract="0.46181846"/>
                  <atom elementType="C"
                        id="a25"
                        x3="9.44236822"
                        xFract="0.66193787"
                        y3="4.25339479"
                        yFract="0.50144107"
                        z3="8.27263044"
                        zFract="0.96181846"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.50038862"
                        xFract="0.33806213"
                        y3="4.2289475"
                        yFract="0.49855893"
                        z3="0.3707211"
                        zFract="0.03818154"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.28348635"
                        xFract="0.36478722"
                        y3="7.30660169"
                        yFract="0.86138963"
                        z3="4.10480547"
                        zFract="0.47666596"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.65927049"
                        xFract="0.63521278"
                        y3="1.1757406"
                        yFract="0.13861037"
                        z3="4.53854607"
                        zFract="0.52333404"/>
                  <atom elementType="C"
                        id="a29"
                        x3="10.40758237"
                        xFract="0.63521278"
                        y3="3.06543054"
                        yFract="0.36138963"
                        z3="0.28473836"
                        zFract="0.02333404"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.53517448"
                        xFract="0.36478722"
                        y3="5.41691175"
                        yFract="0.63861037"
                        z3="8.35861318"
                        zFract="0.97666596"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.25759756"
                        xFract="0.41327243"
                        y3="7.3247746"
                        yFract="0.86353207"
                        z3="3.10497099"
                        zFract="0.3583701"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.68515928"
                        xFract="0.58672757"
                        y3="1.15756769"
                        yFract="0.13646793"
                        z3="5.53838056"
                        zFract="0.6416299"/>
                  <atom elementType="C"
                        id="a33"
                        x3="9.43347116"
                        xFract="0.58672757"
                        y3="3.08360345"
                        yFract="0.36353207"
                        z3="1.28457285"
                        zFract="0.1416299"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.50928569"
                        xFract="0.41327243"
                        y3="5.39873884"
                        yFract="0.63646793"
                        z3="7.35877869"
                        zFract="0.8583701"/>
                  <atom elementType="C"
                        id="a35"
                        x3="6.68679388"
                        xFract="0.43433916"
                        y3="0.07441287"
                        yFract="0.00877268"
                        z3="2.63673959"
                        zFract="0.30299725"/>
                  <atom elementType="C"
                        id="a36"
                        x3="8.25596297"
                        xFract="0.56566084"
                        y3="8.40792941"
                        yFract="0.99122732"
                        z3="6.00661195"
                        zFract="0.69700275"/>
                  <atom elementType="C"
                        id="a37"
                        x3="9.00427484"
                        xFract="0.56566084"
                        y3="4.31558402"
                        yFract="0.50877268"
                        z3="1.75280424"
                        zFract="0.19700275"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.938482"
                        xFract="0.43433916"
                        y3="4.16675827"
                        yFract="0.49122732"
                        z3="6.8905473"
                        zFract="0.80299725"/>
                  <atom elementType="C"
                        id="a39"
                        x3="6.20346006"
                        xFract="0.41028364"
                        y3="1.27846084"
                        yFract="0.15072026"
                        z3="3.13300872"
                        zFract="0.36171339"/>
                  <atom elementType="C"
                        id="a40"
                        x3="8.73929678"
                        xFract="0.58971636"
                        y3="7.20388145"
                        yFract="0.84927974"
                        z3="5.51034282"
                        zFract="0.63828661"/>
                  <atom elementType="C"
                        id="a41"
                        x3="9.48760866"
                        xFract="0.58971636"
                        y3="5.51963198"
                        yFract="0.65072026"
                        z3="1.25653511"
                        zFract="0.13828661"/>
                  <atom elementType="C"
                        id="a42"
                        x3="5.45514819"
                        xFract="0.41028364"
                        y3="2.96271031"
                        yFract="0.34927974"
                        z3="7.38681643"
                        zFract="0.86171339"/>
                  <atom elementType="C"
                        id="a43"
                        x3="5.22570652"
                        xFract="0.36150432"
                        y3="1.23569024"
                        yFract="0.14567795"
                        z3="4.12602357"
                        zFract="0.47921235"/>
                  <atom elementType="C"
                        id="a44"
                        x3="9.71705033"
                        xFract="0.63849568"
                        y3="7.24665205"
                        yFract="0.85432205"
                        z3="4.51732797"
                        zFract="0.52078765"/>
                  <atom elementType="C"
                        id="a45"
                        x3="10.4653622"
                        xFract="0.63849568"
                        y3="5.47686138"
                        yFract="0.64567795"
                        z3="0.26352026"
                        zFract="0.02078765"/>
                  <atom elementType="C"
                        id="a46"
                        x3="4.47739464"
                        xFract="0.36150432"
                        y3="3.00548091"
                        yFract="0.35432205"
                        z3="8.37983128"
                        zFract="0.97921235"/>
                  <atom elementType="F"
                        id="a47"
                        x3="7.64197095"
                        xFract="0.48178652"
                        y3="0.10590849"
                        yFract="0.01248576"
                        z3="1.6474087"
                        zFract="0.18595256"/>
                  <atom elementType="F"
                        id="a48"
                        x3="7.30078589"
                        xFract="0.51821348"
                        y3="8.3764338"
                        yFract="0.98751424"
                        z3="6.99594284"
                        zFract="0.81404744"/>
                  <atom elementType="F"
                        id="a49"
                        x3="8.04909777"
                        xFract="0.51821348"
                        y3="4.34707963"
                        yFract="0.51248576"
                        z3="2.74213513"
                        zFract="0.31404744"/>
                  <atom elementType="F"
                        id="a50"
                        x3="6.89365908"
                        xFract="0.48178652"
                        y3="4.13526265"
                        yFract="0.48751424"
                        z3="5.90121641"
                        zFract="0.68595256"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.94345058"
                        xFract="0.09687007"
                        y3="7.92112516"
                        yFract="0.93383701"
                        z3="3.70260398"
                        zFract="0.43366502"/>
                  <atom elementType="H"
                        id="a52"
                        x3="13.99930626"
                        xFract="0.90312993"
                        y3="0.56121713"
                        yFract="0.06616299"
                        z3="4.94074756"
                        zFract="0.56633498"/>
                  <atom elementType="H"
                        id="a53"
                        x3="14.74761814"
                        xFract="0.90312993"
                        y3="3.67995402"
                        yFract="0.43383701"
                        z3="0.68693986"
                        zFract="0.06633498"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.19513871"
                        xFract="0.09687007"
                        y3="4.80238827"
                        yFract="0.56616299"
                        z3="7.95641169"
                        zFract="0.93366502"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.03194763"
                        xFract="0.16940478"
                        y3="6.78794327"
                        yFract="0.80024397"
                        z3="4.30323598"
                        zFract="0.50310709"/>
                  <atom elementType="H"
                        id="a56"
                        x3="12.91080921"
                        xFract="0.83059522"
                        y3="1.69439902"
                        yFract="0.19975603"
                        z3="4.34011556"
                        zFract="0.49689291"/>
                  <atom elementType="H"
                        id="a57"
                        x3="12.16249734"
                        xFract="0.83059522"
                        y3="2.54677212"
                        yFract="0.30024397"
                        z3="8.59392327"
                        zFract="0.99689291"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.78025951"
                        xFract="0.16940478"
                        y3="5.93557017"
                        yFract="0.69975603"
                        z3="0.04942828"
                        zFract="0.00310709"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.50682282"
                        xFract="0.18587039"
                        y3="7.92663122"
                        yFract="0.93448613"
                        z3="3.14474075"
                        zFract="0.36667283"/>
                  <atom elementType="H"
                        id="a60"
                        x3="12.43593403"
                        xFract="0.81412961"
                        y3="0.55571107"
                        yFract="0.06551387"
                        z3="5.49861079"
                        zFract="0.63332717"/>
                  <atom elementType="H"
                        id="a61"
                        x3="13.1842459"
                        xFract="0.81412961"
                        y3="3.68546007"
                        yFract="0.43448613"
                        z3="1.24480309"
                        zFract="0.13332717"/>
                  <atom elementType="H"
                        id="a62"
                        x3="1.75851094"
                        xFract="0.18587039"
                        y3="4.79688221"
                        yFract="0.56551387"
                        z3="7.39854846"
                        zFract="0.86667283"/>
                  <atom elementType="H"
                        id="a63"
                        x3="3.8325433"
                        xFract="0.30171922"
                        y3="0.72150371"
                        yFract="0.08505949"
                        z3="6.45046353"
                        zFract="0.75338494"/>
                  <atom elementType="H"
                        id="a64"
                        x3="11.11021355"
                        xFract="0.69828078"
                        y3="7.76083858"
                        yFract="0.91494051"
                        z3="2.19288801"
                        zFract="0.24661506"/>
                  <atom elementType="H"
                        id="a65"
                        x3="10.36190167"
                        xFract="0.69828078"
                        y3="4.96267485"
                        yFract="0.58505949"
                        z3="6.44669572"
                        zFract="0.74661506"/>
                  <atom elementType="H"
                        id="a66"
                        x3="4.58085517"
                        xFract="0.30171922"
                        y3="3.51966744"
                        yFract="0.41494051"
                        z3="2.19665582"
                        zFract="0.25338494"/>
                  <atom elementType="H"
                        id="a67"
                        x3="3.64127686"
                        xFract="0.28702452"
                        y3="7.47543211"
                        yFract="0.88129338"
                        z3="6.16250636"
                        zFract="0.7197724"/>
                  <atom elementType="H"
                        id="a68"
                        x3="11.30147999"
                        xFract="0.71297548"
                        y3="1.00691018"
                        yFract="0.11870662"
                        z3="2.48084518"
                        zFract="0.2802276"/>
                  <atom elementType="H"
                        id="a69"
                        x3="10.55316811"
                        xFract="0.71297548"
                        y3="3.23426096"
                        yFract="0.38129338"
                        z3="6.73465289"
                        zFract="0.7802276"/>
                  <atom elementType="H"
                        id="a70"
                        x3="4.38958873"
                        xFract="0.28702452"
                        y3="5.24808133"
                        yFract="0.61870662"
                        z3="1.90869865"
                        zFract="0.2197724"/>
                  <atom elementType="H"
                        id="a71"
                        x3="4.9330562"
                        xFract="0.34761119"
                        y3="6.34671854"
                        yFract="0.74822712"
                        z3="4.48940271"
                        zFract="0.52214623"/>
                  <atom elementType="H"
                        id="a72"
                        x3="10.00970064"
                        xFract="0.65238881"
                        y3="2.13562375"
                        yFract="0.25177288"
                        z3="4.15394883"
                        zFract="0.47785377"/>
                  <atom elementType="H"
                        id="a73"
                        x3="9.26138877"
                        xFract="0.65238881"
                        y3="2.1055474"
                        yFract="0.24822712"
                        z3="8.40775654"
                        zFract="0.97785377"/>
                  <atom elementType="H"
                        id="a74"
                        x3="5.68136808"
                        xFract="0.34761119"
                        y3="6.37679489"
                        yFract="0.75177288"
                        z3="0.235595"
                        zFract="0.02214623"/>
                  <atom elementType="H"
                        id="a75"
                        x3="6.68570069"
                        xFract="0.435091"
                        y3="6.40434164"
                        yFract="0.75502042"
                        z3="2.71331558"
                        zFract="0.31198613"/>
                  <atom elementType="H"
                        id="a76"
                        x3="8.25705615"
                        xFract="0.564909"
                        y3="2.07800065"
                        yFract="0.24497958"
                        z3="5.93003597"
                        zFract="0.68801387"/>
                  <atom elementType="H"
                        id="a77"
                        x3="9.00536803"
                        xFract="0.564909"
                        y3="2.16317049"
                        yFract="0.25502042"
                        z3="1.67622826"
                        zFract="0.18801387"/>
                  <atom elementType="H"
                        id="a78"
                        x3="5.93738882"
                        xFract="0.435091"
                        y3="6.3191718"
                        yFract="0.74497958"
                        z3="6.96712328"
                        zFract="0.81198613"/>
                  <atom elementType="H"
                        id="a79"
                        x3="6.59930491"
                        xFract="0.43038515"
                        y3="2.22277354"
                        yFract="0.26204714"
                        z3="2.76403389"
                        zFract="0.31802273"/>
                  <atom elementType="H"
                        id="a80"
                        x3="8.34345193"
                        xFract="0.56961485"
                        y3="6.25956875"
                        yFract="0.73795286"
                        z3="5.87931765"
                        zFract="0.68197727"/>
                  <atom elementType="H"
                        id="a81"
                        x3="9.09176381"
                        xFract="0.56961485"
                        y3="6.46394468"
                        yFract="0.76204714"
                        z3="1.62550994"
                        zFract="0.18197727"/>
                  <atom elementType="H"
                        id="a82"
                        x3="5.85099304"
                        xFract="0.43038515"
                        y3="2.01839761"
                        yFract="0.23795286"
                        z3="7.0178416"
                        zFract="0.81802273"/>
                  <atom elementType="H"
                        id="a83"
                        x3="4.82682002"
                        xFract="0.34152118"
                        y3="2.17078111"
                        yFract="0.25591765"
                        z3="4.52336652"
                        zFract="0.52623556"/>
                  <atom elementType="H"
                        id="a84"
                        x3="10.11593682"
                        xFract="0.65847882"
                        y3="6.31156118"
                        yFract="0.74408235"
                        z3="4.11998502"
                        zFract="0.47376444"/>
                  <atom elementType="H"
                        id="a85"
                        x3="9.36762495"
                        xFract="0.65847882"
                        y3="6.41195225"
                        yFract="0.75591765"
                        z3="8.37379272"
                        zFract="0.97376444"/>
                  <atom elementType="H"
                        id="a86"
                        x3="5.5751319"
                        xFract="0.34152118"
                        y3="2.07039004"
                        yFract="0.24408235"
                        z3="0.26955882"
                        zFract="0.02623556"/>
                  <atom elementType="H"
                        id="a87"
                        x3="1.50061925"
                        xFract="0.15376534"
                        y3="0.17716347"
                        yFract="0.02088615"
                        z3="5.85995961"
                        zFract="0.68633663"/>
                  <atom elementType="H"
                        id="a88"
                        x3="13.4421376"
                        xFract="0.84623466"
                        y3="8.30517882"
                        yFract="0.97911385"
                        z3="2.78339194"
                        zFract="0.31366337"/>
                  <atom elementType="H"
                        id="a89"
                        x3="12.69382572"
                        xFract="0.84623466"
                        y3="4.41833462"
                        yFract="0.52088615"
                        z3="7.03719964"
                        zFract="0.81366337"/>
                  <atom elementType="H"
                        id="a90"
                        x3="2.24893112"
                        xFract="0.15376534"
                        y3="4.06400767"
                        yFract="0.47911385"
                        z3="1.6061519"
                        zFract="0.18633663"/>
                  <atom elementType="H"
                        id="a91"
                        x3="2.21898118"
                        xFract="0.18451907"
                        y3="1.27341927"
                        yFract="0.1501259"
                        z3="4.65452294"
                        zFract="0.54415683"/>
                  <atom elementType="H"
                        id="a92"
                        x3="12.72377566"
                        xFract="0.81548093"
                        y3="7.20892302"
                        yFract="0.8498741"
                        z3="3.9888286"
                        zFract="0.45584317"/>
                  <atom elementType="H"
                        id="a93"
                        x3="11.97546379"
                        xFract="0.81548093"
                        y3="5.51459041"
                        yFract="0.6501259"
                        z3="8.24263631"
                        zFract="0.95584317"/>
                  <atom elementType="H"
                        id="a94"
                        x3="2.96729306"
                        xFract="0.18451907"
                        y3="2.96775187"
                        yFract="0.3498741"
                        z3="0.40071523"
                        zFract="0.04415683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a12 a56" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a61" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a14 a62" order="S"/>
                  <bond atomRefs2="a15 a87" order="S"/>
                  <bond atomRefs2="a15 a91" order="S"/>
                  <bond atomRefs2="a16 a88" order="S"/>
                  <bond atomRefs2="a16 a92" order="S"/>
                  <bond atomRefs2="a17 a93" order="S"/>
                  <bond atomRefs2="a17 a89" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a94" order="S"/>
                  <bond atomRefs2="a18 a90" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a69" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a66" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a71" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a72" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a33 a77" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a78" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a79" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a81" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a82" order="S"/>
                  <bond atomRefs2="a43 a83" order="S"/>
                  <bond atomRefs2="a44 a84" order="S"/>
               </bondArray>
               <formula concise="C32H44F4I8N4Sn2">
                  <atomArray count="32 44 4 8 4 2" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1769.0185728000008</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">16.43994095318643</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.482342289</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">8.638252294859095</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">99.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Sn"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="-0.74831187"
                        xFract="0.0000"
                        y3="4.24117114"
                        yFract="0.5000"
                        z3="4.25380771"
                        zFract="0.5000"/>
                  <atom elementType="I"
                        id="a3"
                        x3="16.12947553"
                        xFract="0.99850583"
                        y3="5.84977535"
                        yFract="0.68964151"
                        z3="1.7575698"
                        zFract="0.19065701"/>
                  <atom elementType="I"
                        id="a4"
                        x3="-1.18671868"
                        xFract="0.00149417"
                        y3="2.63256694"
                        yFract="0.31035849"
                        z3="6.88578174"
                        zFract="0.80934299"/>
                  <atom elementType="I"
                        id="a5"
                        x3="-0.43840681"
                        xFract="0.00149417"
                        y3="1.60860421"
                        yFract="0.18964151"
                        z3="2.63197403"
                        zFract="0.30934299"/>
                  <atom elementType="I"
                        id="a6"
                        x3="15.38116365"
                        xFract="0.99850583"
                        y3="6.87373808"
                        yFract="0.81035849"
                        z3="6.01137751"
                        zFract="0.69065701"/>
                  <atom elementType="I"
                        id="a7"
                        x3="3.13569392"
                        xFract="0.19742878"
                        y3="8.37635305"
                        yFract="0.98750472"
                        z3="0.65160213"
                        zFract="0.07344054"/>
                  <atom elementType="I"
                        id="a8"
                        x3="11.80706292"
                        xFract="0.80257122"
                        y3="0.10598924"
                        yFract="0.01249528"
                        z3="7.99174941"
                        zFract="0.92655946"/>
                  <atom elementType="I"
                        id="a9"
                        x3="12.55537479"
                        xFract="0.80257122"
                        y3="4.1351819"
                        yFract="0.48750472"
                        z3="3.7379417"
                        zFract="0.42655945"/>
                  <atom elementType="I"
                        id="a10"
                        x3="2.38738205"
                        xFract="0.19742878"
                        y3="4.34716039"
                        yFract="0.51249528"
                        z3="4.90540984"
                        zFract="0.57344054"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.92385323"
                        xFract="0.15957849"
                        y3="7.7834811"
                        yFract="0.91760988"
                        z3="3.99809958"
                        zFract="0.4673976"/>
                  <atom elementType="N"
                        id="a12"
                        x3="13.01890361"
                        xFract="0.84042151"
                        y3="0.69886119"
                        yFract="0.08239012"
                        z3="4.64525196"
                        zFract="0.5326024"/>
                  <atom elementType="N"
                        id="a13"
                        x3="13.76721548"
                        xFract="0.84042151"
                        y3="3.54230995"
                        yFract="0.41760988"
                        z3="0.39144425"
                        zFract="0.0326024"/>
                  <atom elementType="N"
                        id="a14"
                        x3="1.17554136"
                        xFract="0.15957849"
                        y3="4.94003234"
                        yFract="0.58239012"
                        z3="8.25190729"
                        zFract="0.9673976"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.27491129"
                        xFract="0.19255179"
                        y3="0.26806448"
                        yFract="0.03160265"
                        z3="5.08833667"
                        zFract="0.5950199"/>
                  <atom elementType="C"
                        id="a16"
                        x3="12.66784556"
                        xFract="0.80744821"
                        y3="8.21427781"
                        yFract="0.96839735"
                        z3="3.55501487"
                        zFract="0.4049801"/>
                  <atom elementType="C"
                        id="a17"
                        x3="11.91953368"
                        xFract="0.80744821"
                        y3="4.50923562"
                        yFract="0.53160265"
                        z3="7.80882257"
                        zFract="0.9049801"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.02322316"
                        xFract="0.19255179"
                        y3="3.97310667"
                        yFract="0.46839735"
                        z3="0.83452897"
                        zFract="0.0950199"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.65730106"
                        xFract="0.28268834"
                        y3="8.45512696"
                        yFract="0.99679153"
                        z3="5.66560992"
                        zFract="0.66143551"/>
                  <atom elementType="C"
                        id="a20"
                        x3="11.28545578"
                        xFract="0.71731166"
                        y3="0.02721533"
                        yFract="0.00320847"
                        z3="2.97774162"
                        zFract="0.3385645"/>
                  <atom elementType="C"
                        id="a21"
                        x3="10.53714391"
                        xFract="0.71731166"
                        y3="4.21395581"
                        yFract="0.49679153"
                        z3="7.23154933"
                        zFract="0.83856449"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.40561293"
                        xFract="0.28268834"
                        y3="4.26838648"
                        yFract="0.50320847"
                        z3="1.41180221"
                        zFract="0.16143551"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.75207681"
                        xFract="0.33806213"
                        y3="0.01222368"
                        yFract="0.00144107"
                        z3="4.6245288"
                        zFract="0.53818154"/>
                  <atom elementType="C"
                        id="a24"
                        x3="10.19068003"
                        xFract="0.66193787"
                        y3="8.47011861"
                        yFract="0.99855893"
                        z3="4.01882274"
                        zFract="0.46181846"/>
                  <atom elementType="C"
                        id="a25"
                        x3="9.44236816"
                        xFract="0.66193787"
                        y3="4.25339483"
                        yFract="0.50144107"
                        z3="8.27263045"
                        zFract="0.96181846"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.50038869"
                        xFract="0.33806213"
                        y3="4.22894746"
                        yFract="0.49855893"
                        z3="0.37072109"
                        zFract="0.03818154"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.2834863"
                        xFract="0.36478722"
                        y3="7.30660166"
                        yFract="0.86138963"
                        z3="4.10480549"
                        zFract="0.47666596"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.65927055"
                        xFract="0.63521278"
                        y3="1.17574063"
                        yFract="0.13861037"
                        z3="4.53854605"
                        zFract="0.52333404"/>
                  <atom elementType="C"
                        id="a29"
                        x3="10.40758242"
                        xFract="0.63521278"
                        y3="3.06543052"
                        yFract="0.36138963"
                        z3="0.28473834"
                        zFract="0.02333404"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.53517442"
                        xFract="0.36478722"
                        y3="5.41691177"
                        yFract="0.63861037"
                        z3="8.3586132"
                        zFract="0.97666596"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.25759753"
                        xFract="0.41327243"
                        y3="7.32477457"
                        yFract="0.86353207"
                        z3="3.10497097"
                        zFract="0.3583701"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.68515931"
                        xFract="0.58672757"
                        y3="1.15756772"
                        yFract="0.13646793"
                        z3="5.53838057"
                        zFract="0.6416299"/>
                  <atom elementType="C"
                        id="a33"
                        x3="9.43347119"
                        xFract="0.58672757"
                        y3="3.08360343"
                        yFract="0.36353207"
                        z3="1.28457286"
                        zFract="0.1416299"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.50928566"
                        xFract="0.41327243"
                        y3="5.39873886"
                        yFract="0.63646793"
                        z3="7.35877868"
                        zFract="0.8583701"/>
                  <atom elementType="C"
                        id="a35"
                        x3="6.68679394"
                        xFract="0.43433916"
                        y3="0.07441287"
                        yFract="0.00877268"
                        z3="2.63673958"
                        zFract="0.30299725"/>
                  <atom elementType="C"
                        id="a36"
                        x3="8.2559629"
                        xFract="0.56566084"
                        y3="8.40792942"
                        yFract="0.99122732"
                        z3="6.00661196"
                        zFract="0.69700275"/>
                  <atom elementType="C"
                        id="a37"
                        x3="9.00427477"
                        xFract="0.56566084"
                        y3="4.31558401"
                        yFract="0.50877268"
                        z3="1.75280425"
                        zFract="0.19700275"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.93848207"
                        xFract="0.43433916"
                        y3="4.16675828"
                        yFract="0.49122732"
                        z3="6.89054729"
                        zFract="0.80299725"/>
                  <atom elementType="C"
                        id="a39"
                        x3="6.2034601"
                        xFract="0.41028364"
                        y3="1.27846085"
                        yFract="0.15072026"
                        z3="3.13300877"
                        zFract="0.36171339"/>
                  <atom elementType="C"
                        id="a40"
                        x3="8.73929674"
                        xFract="0.58971636"
                        y3="7.20388144"
                        yFract="0.84927974"
                        z3="5.51034277"
                        zFract="0.63828661"/>
                  <atom elementType="C"
                        id="a41"
                        x3="9.48760862"
                        xFract="0.58971636"
                        y3="5.519632"
                        yFract="0.65072026"
                        z3="1.25653507"
                        zFract="0.13828661"/>
                  <atom elementType="C"
                        id="a42"
                        x3="5.45514823"
                        xFract="0.41028364"
                        y3="2.96271029"
                        yFract="0.34927974"
                        z3="7.38681648"
                        zFract="0.86171339"/>
                  <atom elementType="C"
                        id="a43"
                        x3="5.22570644"
                        xFract="0.36150432"
                        y3="1.23569019"
                        yFract="0.14567795"
                        z3="4.12602353"
                        zFract="0.47921234"/>
                  <atom elementType="C"
                        id="a44"
                        x3="9.7170504"
                        xFract="0.63849568"
                        y3="7.2466521"
                        yFract="0.85432206"
                        z3="4.51732801"
                        zFract="0.52078766"/>
                  <atom elementType="C"
                        id="a45"
                        x3="10.46536227"
                        xFract="0.63849568"
                        y3="5.47686134"
                        yFract="0.64567794"
                        z3="0.2635203"
                        zFract="0.02078765"/>
                  <atom elementType="C"
                        id="a46"
                        x3="4.47739457"
                        xFract="0.36150432"
                        y3="3.00548095"
                        yFract="0.35432206"
                        z3="8.37983124"
                        zFract="0.97921234"/>
                  <atom elementType="F"
                        id="a47"
                        x3="7.641971"
                        xFract="0.48178652"
                        y3="0.10590845"
                        yFract="0.01248575"
                        z3="1.64740871"
                        zFract="0.18595256"/>
                  <atom elementType="F"
                        id="a48"
                        x3="7.30078585"
                        xFract="0.51821348"
                        y3="8.37643384"
                        yFract="0.98751424"
                        z3="6.99594283"
                        zFract="0.81404744"/>
                  <atom elementType="F"
                        id="a49"
                        x3="8.04909772"
                        xFract="0.51821348"
                        y3="4.34707959"
                        yFract="0.51248576"
                        z3="2.74213512"
                        zFract="0.31404744"/>
                  <atom elementType="F"
                        id="a50"
                        x3="6.89365912"
                        xFract="0.48178652"
                        y3="4.1352627"
                        yFract="0.48751425"
                        z3="5.90121642"
                        zFract="0.68595256"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.94345064"
                        xFract="0.09687007"
                        y3="7.92112518"
                        yFract="0.93383701"
                        z3="3.702604"
                        zFract="0.43366502"/>
                  <atom elementType="H"
                        id="a52"
                        x3="13.9993062"
                        xFract="0.90312993"
                        y3="0.56121711"
                        yFract="0.06616299"
                        z3="4.94074754"
                        zFract="0.56633498"/>
                  <atom elementType="H"
                        id="a53"
                        x3="14.74761808"
                        xFract="0.90312993"
                        y3="3.67995403"
                        yFract="0.43383701"
                        z3="0.68693983"
                        zFract="0.06633498"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.19513877"
                        xFract="0.09687007"
                        y3="4.80238826"
                        yFract="0.56616299"
                        z3="7.95641171"
                        zFract="0.93366502"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.03194766"
                        xFract="0.16940478"
                        y3="6.7879433"
                        yFract="0.80024397"
                        z3="4.30323602"
                        zFract="0.50310709"/>
                  <atom elementType="H"
                        id="a56"
                        x3="12.91080918"
                        xFract="0.83059522"
                        y3="1.69439899"
                        yFract="0.19975603"
                        z3="4.34011552"
                        zFract="0.49689291"/>
                  <atom elementType="H"
                        id="a57"
                        x3="12.16249731"
                        xFract="0.83059522"
                        y3="2.54677216"
                        yFract="0.30024397"
                        z3="8.59392323"
                        zFract="0.99689291"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.78025953"
                        xFract="0.16940478"
                        y3="5.93557013"
                        yFract="0.69975603"
                        z3="0.04942831"
                        zFract="0.00310709"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.50682288"
                        xFract="0.18587039"
                        y3="7.92663126"
                        yFract="0.93448613"
                        z3="3.14474076"
                        zFract="0.36667283"/>
                  <atom elementType="H"
                        id="a60"
                        x3="12.43593396"
                        xFract="0.81412961"
                        y3="0.55571103"
                        yFract="0.06551387"
                        z3="5.49861078"
                        zFract="0.63332717"/>
                  <atom elementType="H"
                        id="a61"
                        x3="13.18424584"
                        xFract="0.81412961"
                        y3="3.68546012"
                        yFract="0.43448613"
                        z3="1.24480308"
                        zFract="0.13332717"/>
                  <atom elementType="H"
                        id="a62"
                        x3="1.75851101"
                        xFract="0.18587039"
                        y3="4.79688217"
                        yFract="0.56551387"
                        z3="7.39854846"
                        zFract="0.86667283"/>
                  <atom elementType="H"
                        id="a63"
                        x3="3.83254327"
                        xFract="0.30171922"
                        y3="0.72150368"
                        yFract="0.08505949"
                        z3="6.45046348"
                        zFract="0.75338494"/>
                  <atom elementType="H"
                        id="a64"
                        x3="11.11021357"
                        xFract="0.69828078"
                        y3="7.76083861"
                        yFract="0.91494051"
                        z3="2.19288806"
                        zFract="0.24661506"/>
                  <atom elementType="H"
                        id="a65"
                        x3="10.3619017"
                        xFract="0.69828078"
                        y3="4.96267482"
                        yFract="0.58505949"
                        z3="6.44669576"
                        zFract="0.74661506"/>
                  <atom elementType="H"
                        id="a66"
                        x3="4.58085515"
                        xFract="0.30171922"
                        y3="3.51966747"
                        yFract="0.41494051"
                        z3="2.19665578"
                        zFract="0.25338493"/>
                  <atom elementType="H"
                        id="a67"
                        x3="3.64127678"
                        xFract="0.28702451"
                        y3="7.4754321"
                        yFract="0.88129338"
                        z3="6.16250634"
                        zFract="0.7197724"/>
                  <atom elementType="H"
                        id="a68"
                        x3="11.30148007"
                        xFract="0.71297548"
                        y3="1.00691019"
                        yFract="0.11870662"
                        z3="2.4808452"
                        zFract="0.2802276"/>
                  <atom elementType="H"
                        id="a69"
                        x3="10.55316819"
                        xFract="0.71297548"
                        y3="3.23426095"
                        yFract="0.38129338"
                        z3="6.73465291"
                        zFract="0.7802276"/>
                  <atom elementType="H"
                        id="a70"
                        x3="4.38958865"
                        xFract="0.28702451"
                        y3="5.24808134"
                        yFract="0.61870662"
                        z3="1.90869863"
                        zFract="0.2197724"/>
                  <atom elementType="H"
                        id="a71"
                        x3="4.93305614"
                        xFract="0.34761119"
                        y3="6.34671858"
                        yFract="0.74822712"
                        z3="4.4894027"
                        zFract="0.52214623"/>
                  <atom elementType="H"
                        id="a72"
                        x3="10.00970071"
                        xFract="0.65238881"
                        y3="2.1356237"
                        yFract="0.25177288"
                        z3="4.15394884"
                        zFract="0.47785377"/>
                  <atom elementType="H"
                        id="a73"
                        x3="9.26138883"
                        xFract="0.65238881"
                        y3="2.10554744"
                        yFract="0.24822712"
                        z3="8.40775655"
                        zFract="0.97785377"/>
                  <atom elementType="H"
                        id="a74"
                        x3="5.68136801"
                        xFract="0.34761119"
                        y3="6.37679485"
                        yFract="0.75177288"
                        z3="0.23559499"
                        zFract="0.02214623"/>
                  <atom elementType="H"
                        id="a75"
                        x3="6.68570072"
                        xFract="0.435091"
                        y3="6.40434165"
                        yFract="0.75502042"
                        z3="2.71331558"
                        zFract="0.31198613"/>
                  <atom elementType="H"
                        id="a76"
                        x3="8.25705612"
                        xFract="0.564909"
                        y3="2.07800063"
                        yFract="0.24497958"
                        z3="5.93003597"
                        zFract="0.68801387"/>
                  <atom elementType="H"
                        id="a77"
                        x3="9.005368"
                        xFract="0.564909"
                        y3="2.16317051"
                        yFract="0.25502042"
                        z3="1.67622826"
                        zFract="0.18801387"/>
                  <atom elementType="H"
                        id="a78"
                        x3="5.93738885"
                        xFract="0.435091"
                        y3="6.31917178"
                        yFract="0.74497958"
                        z3="6.96712328"
                        zFract="0.81198613"/>
                  <atom elementType="H"
                        id="a79"
                        x3="6.59930496"
                        xFract="0.43038515"
                        y3="2.22277351"
                        yFract="0.26204714"
                        z3="2.76403389"
                        zFract="0.31802273"/>
                  <atom elementType="H"
                        id="a80"
                        x3="8.34345188"
                        xFract="0.56961485"
                        y3="6.25956878"
                        yFract="0.73795286"
                        z3="5.87931765"
                        zFract="0.68197727"/>
                  <atom elementType="H"
                        id="a81"
                        x3="9.09176376"
                        xFract="0.56961485"
                        y3="6.46394466"
                        yFract="0.76204714"
                        z3="1.62550994"
                        zFract="0.18197727"/>
                  <atom elementType="H"
                        id="a82"
                        x3="5.85099309"
                        xFract="0.43038515"
                        y3="2.01839763"
                        yFract="0.23795286"
                        z3="7.0178416"
                        zFract="0.81802273"/>
                  <atom elementType="H"
                        id="a83"
                        x3="4.82682002"
                        xFract="0.34152118"
                        y3="2.17078108"
                        yFract="0.25591765"
                        z3="4.52336656"
                        zFract="0.52623556"/>
                  <atom elementType="H"
                        id="a84"
                        x3="10.11593683"
                        xFract="0.65847882"
                        y3="6.31156121"
                        yFract="0.74408235"
                        z3="4.11998498"
                        zFract="0.47376444"/>
                  <atom elementType="H"
                        id="a85"
                        x3="9.36762495"
                        xFract="0.65847882"
                        y3="6.41195222"
                        yFract="0.75591765"
                        z3="8.37379269"
                        zFract="0.97376444"/>
                  <atom elementType="H"
                        id="a86"
                        x3="5.57513189"
                        xFract="0.34152118"
                        y3="2.07039006"
                        yFract="0.24408235"
                        z3="0.26955885"
                        zFract="0.02623556"/>
                  <atom elementType="H"
                        id="a87"
                        x3="1.50061921"
                        xFract="0.15376534"
                        y3="0.17716348"
                        yFract="0.02088615"
                        z3="5.85995962"
                        zFract="0.68633663"/>
                  <atom elementType="H"
                        id="a88"
                        x3="13.44213763"
                        xFract="0.84623466"
                        y3="8.30517881"
                        yFract="0.97911385"
                        z3="2.78339192"
                        zFract="0.31366337"/>
                  <atom elementType="H"
                        id="a89"
                        x3="12.69382576"
                        xFract="0.84623466"
                        y3="4.41833463"
                        yFract="0.52088615"
                        z3="7.03719963"
                        zFract="0.81366337"/>
                  <atom elementType="H"
                        id="a90"
                        x3="2.24893108"
                        xFract="0.15376534"
                        y3="4.06400766"
                        yFract="0.47911385"
                        z3="1.60615191"
                        zFract="0.18633663"/>
                  <atom elementType="H"
                        id="a91"
                        x3="2.2189812"
                        xFract="0.18451907"
                        y3="1.27341929"
                        yFract="0.1501259"
                        z3="4.65452292"
                        zFract="0.54415683"/>
                  <atom elementType="H"
                        id="a92"
                        x3="12.72377564"
                        xFract="0.81548093"
                        y3="7.208923"
                        yFract="0.8498741"
                        z3="3.98882862"
                        zFract="0.45584317"/>
                  <atom elementType="H"
                        id="a93"
                        x3="11.97546377"
                        xFract="0.81548093"
                        y3="5.51459043"
                        yFract="0.6501259"
                        z3="8.24263633"
                        zFract="0.95584317"/>
                  <atom elementType="H"
                        id="a94"
                        x3="2.96729308"
                        xFract="0.18451907"
                        y3="2.96775186"
                        yFract="0.3498741"
                        z3="0.40071521"
                        zFract="0.04415683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a12 a56" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a61" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a14 a62" order="S"/>
                  <bond atomRefs2="a15 a87" order="S"/>
                  <bond atomRefs2="a15 a91" order="S"/>
                  <bond atomRefs2="a16 a88" order="S"/>
                  <bond atomRefs2="a16 a92" order="S"/>
                  <bond atomRefs2="a17 a93" order="S"/>
                  <bond atomRefs2="a17 a89" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a94" order="S"/>
                  <bond atomRefs2="a18 a90" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a69" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a66" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a71" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a72" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a33 a77" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a78" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a79" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a81" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a82" order="S"/>
                  <bond atomRefs2="a43 a83" order="S"/>
                  <bond atomRefs2="a44 a84" order="S"/>
               </bondArray>
               <formula concise="C32H44F4I8N4Sn2">
                  <atomArray count="32 44 4 8 4 2" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1769.0185728000008</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">304.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">7</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_GGA Sn_d 04May1998|PAW_GGA I 07Sep2001|PAW_GGA N 31May2000|PAW_GGA C 05Jan2001|PAW_GGA F 31May2000|PAW_GGA H 07Jul1998</array>
                  <array dictRef="cc:atomType" size="6">Sn I N C F H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">118.710 126.904 14.001 12.011 18.998 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">14.000 7.000 5.000 4.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">2 8 4 32 4 44</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1296">-24.6510 -24.6461 -24.6413 -24.6369 -19.9845 -19.9818 -19.9663 -19.9659 -19.9529 -19.9519 -19.9495 -19.9494 -19.9489 -19.9488 -18.7449 -18.7427 -18.7388 -18.7373 -15.7805 -15.7434 -15.7263 -15.6789 -13.9544 -13.9256 -13.9100 -13.8885 -12.9956 -12.8847 -12.8636 -12.8186 -12.2903 -12.2851 -12.2569 -12.2493 -11.1286 -10.7870 -10.7580 -10.6090 -10.3567 -10.3550 -10.3499 -10.3241 -10.2842 -10.2568 -10.1599 -10.1360 -9.7414 -9.6039 -9.5276 -9.4401 -8.9529 -8.7978 -8.7500 -8.6981 -8.2174 -8.1915 -8.1705 -8.1641 -8.0884 -8.0503 -8.0237 -8.0137 -7.6088 -7.5540 -7.4980 -7.4013 -6.5867 -6.5508 -6.5180 -6.4780 -6.2977 -6.2207 -6.1465 -6.1104 -5.9516 -5.7552 -5.6723 -5.6711 -5.5102 -5.4233 -5.3929 -5.1844 -5.1635 -5.0730 -5.0513 -4.9064 -4.8901 -4.8606 -4.7502 -4.6045 -4.5464 -4.5138 -4.4883 -4.4479 -4.3793 -4.3511 -4.2988 -4.2198 -4.2182 -4.1756 -3.8408 -3.8370 -3.6664 -3.6382 -3.1243 -3.0652 -3.0437 -3.0236 -3.0219 -2.9500 -2.8304 -2.7973 -2.7443 -2.7306 -2.6704 -2.6502 -2.6147 -2.5382 -2.4956 -2.4833 -2.3378 -2.1508 -1.6033 -1.4701 -1.1452 -1.0433 -0.9046 -0.8775 -0.8053 -0.5723 -0.5512 -0.5410 -0.5294 -0.4508 -0.3686 -0.3323 -0.3306 -0.2865 -0.2601 -0.2356 -0.2124 -0.2115 -0.1601 -0.1137 -0.0951 -0.0711 -0.0554 -0.0268 0.0806 0.0816 0.3757 1.5849 2.8305 2.8621 3.9353 4.0211 4.1831 4.3726 4.5088 4.5300 4.5520 4.6210 4.6683 4.8024 5.2213 5.5170 5.8087 5.8498 5.9152 5.9731 6.1331 6.2146 6.3406 6.4586 6.4920 6.5757 6.6384 6.6635 6.7952 7.0012 7.0938 7.1236 7.2128 7.4054 7.4416 7.5409 7.5933 7.6119 7.7099 7.7237 7.7634 7.7837 7.7858 7.8358 7.8774 7.9785 7.9993 8.0140 8.1095 8.1290 8.1620 8.1965 8.2207 8.3429 8.3755 8.4502 8.5189 8.5454 8.5566 8.6619 8.7370 8.7426 8.7811 8.9136 8.9680 8.9702 -24.6498 -24.6473 -24.6402 -24.6379 -19.9838 -19.9824 -19.9662 -19.9660 -19.9527 -19.9522 -19.9495 -19.9494 -19.9489 -19.9488 -18.7442 -18.7431 -18.7385 -18.7377 -15.7714 -15.7528 -15.7144 -15.6908 -13.9440 -13.9221 -13.9166 -13.8983 -12.9632 -12.8973 -12.8685 -12.8356 -12.2813 -12.2789 -12.2650 -12.2604 -11.0551 -10.8784 -10.7419 -10.6523 -10.4209 -10.4151 -10.3502 -10.3422 -10.2260 -10.2210 -10.1079 -10.0964 -9.6703 -9.5834 -9.5432 -9.5195 -8.8868 -8.7788 -8.7582 -8.7520 -8.2034 -8.1905 -8.1489 -8.1471 -8.0701 -8.0399 -8.0372 -8.0193 -7.5922 -7.5380 -7.5201 -7.4433 -6.5686 -6.5545 -6.5269 -6.5064 -6.2501 -6.1908 -6.1899 -6.1191 -5.7235 -5.6863 -5.6387 -5.6325 -5.5737 -5.4306 -5.4272 -5.2203 -5.2161 -5.0637 -5.0498 -5.0282 -4.9591 -4.9320 -4.8387 -4.7021 -4.6571 -4.5962 -4.4455 -4.4397 -4.3658 -4.3460 -4.2711 -4.2280 -4.1861 -4.1609 -3.8201 -3.8023 -3.7290 -3.7126 -3.1267 -3.1217 -3.0947 -3.0794 -2.9757 -2.9635 -2.8601 -2.8006 -2.7759 -2.7119 -2.6992 -2.6853 -2.4339 -2.4171 -2.3449 -2.2311 -2.2047 -1.8331 -1.5280 -1.4270 -1.2935 -1.2503 -1.0343 -0.9305 -0.8210 -0.7139 -0.6788 -0.5955 -0.5274 -0.5006 -0.4405 -0.4110 -0.3006 -0.2846 -0.2360 -0.2206 -0.2057 -0.1638 -0.1407 -0.1117 -0.0717 -0.0518 -0.0157 0.0377 0.0622 0.1237 0.4885 0.8330 3.6319 3.9099 4.0653 4.1416 4.2793 4.3673 4.3917 4.4713 4.4782 4.5999 4.6588 4.7560 5.1377 5.1675 5.6429 5.7841 6.0405 6.1070 6.1960 6.2542 6.3621 6.4820 6.5417 6.6244 6.7167 6.8292 6.8576 6.9328 6.9560 7.0294 7.0827 7.1334 7.2002 7.2627 7.3553 7.4502 7.5085 7.5851 7.6250 7.6847 7.7717 7.8902 7.9718 7.9777 8.0554 8.1100 8.1308 8.1381 8.2058 8.3144 8.3362 8.3539 8.4358 8.4990 8.5257 8.5622 8.5908 8.6697 8.7134 8.7199 8.7490 8.8237 8.8742 8.9367 -24.6496 -24.6471 -24.6405 -24.6382 -19.9838 -19.9824 -19.9662 -19.9660 -19.9527 -19.9522 -19.9495 -19.9494 -19.9489 -19.9488 -18.7434 -18.7413 -18.7403 -18.7386 -15.7708 -15.7522 -15.7152 -15.6915 -13.9430 -13.9204 -13.9173 -13.8993 -12.9662 -12.9015 -12.8664 -12.8321 -12.2848 -12.2760 -12.2690 -12.2572 -11.0567 -10.8912 -10.7215 -10.6467 -10.3478 -10.3431 -10.3409 -10.3267 -10.2513 -10.2311 -10.1831 -10.1724 -9.6870 -9.5800 -9.5627 -9.4808 -8.8998 -8.7986 -8.7691 -8.7203 -8.1978 -8.1698 -8.1656 -8.1610 -8.0753 -8.0537 -8.0260 -8.0255 -7.6052 -7.5781 -7.4739 -7.4271 -6.5711 -6.5381 -6.5381 -6.5022 -6.2828 -6.2447 -6.1486 -6.1302 -5.7309 -5.6802 -5.6777 -5.6095 -5.5365 -5.4099 -5.3997 -5.2243 -5.2170 -5.0531 -5.0349 -4.9702 -4.9643 -4.8768 -4.8422 -4.7078 -4.6934 -4.5639 -4.4593 -4.4523 -4.4270 -4.3867 -4.2800 -4.2327 -4.1928 -4.1786 -3.8459 -3.8428 -3.6609 -3.6501 -3.1101 -3.0825 -3.0380 -3.0273 -3.0151 -2.9846 -2.8458 -2.7737 -2.7480 -2.7272 -2.6803 -2.6270 -2.5688 -2.5150 -2.2736 -2.1895 -2.1836 -1.9124 -1.5196 -1.3722 -1.3623 -1.2537 -1.0185 -0.9367 -0.7737 -0.7459 -0.7151 -0.5870 -0.5527 -0.5025 -0.4949 -0.4395 -0.3253 -0.3194 -0.2783 -0.2023 -0.1616 -0.1607 -0.1056 -0.0774 -0.0727 -0.0692 -0.0263 0.0275 0.0762 0.1314 0.5016 0.8553 3.6072 3.9279 4.0567 4.1736 4.2952 4.3430 4.4384 4.4583 4.5091 4.5871 4.6150 4.7480 5.1381 5.1632 5.6495 5.6567 5.9456 5.9752 6.1280 6.1724 6.3426 6.4567 6.5578 6.6303 6.6871 6.7632 6.7913 6.8391 6.9245 7.0063 7.0281 7.1942 7.2107 7.3093 7.3689 7.4535 7.5326 7.6628 7.7045 7.7542 7.7923 7.8871 7.8983 7.9658 7.9717 8.0797 8.1607 8.1803 8.2096 8.2828 8.2992 8.3431 8.3497 8.5036 8.5618 8.5974 8.6205 8.6552 8.6850 8.7338 8.8883 8.8960 8.9259 8.9300 -24.6496 -24.6471 -24.6404 -24.6382 -19.9838 -19.9824 -19.9662 -19.9660 -19.9527 -19.9522 -19.9495 -19.9494 -19.9489 -19.9488 -18.7433 -18.7413 -18.7403 -18.7386 -15.7708 -15.7522 -15.7152 -15.6915 -13.9428 -13.9207 -13.9176 -13.8990 -12.9662 -12.9015 -12.8664 -12.8321 -12.2865 -12.2743 -12.2683 -12.2579 -11.0568 -10.8911 -10.7218 -10.6462 -10.3511 -10.3402 -10.3368 -10.3299 -10.2561 -10.2243 -10.1957 -10.1623 -9.6871 -9.5799 -9.5626 -9.4809 -8.8997 -8.7989 -8.7700 -8.7196 -8.1896 -8.1755 -8.1709 -8.1588 -8.0792 -8.0532 -8.0239 -8.0230 -7.6049 -7.5791 -7.4734 -7.4274 -6.5717 -6.5386 -6.5374 -6.5016 -6.2838 -6.2441 -6.1473 -6.1299 -5.7255 -5.6910 -5.6810 -5.6032 -5.5342 -5.4117 -5.3992 -5.2264 -5.2141 -5.0547 -5.0467 -4.9696 -4.9504 -4.8778 -4.8438 -4.7076 -4.6944 -4.5617 -4.4667 -4.4406 -4.4311 -4.3862 -4.2707 -4.2408 -4.1988 -4.1729 -3.8442 -3.8430 -3.6646 -3.6480 -3.1181 -3.0802 -3.0336 -3.0272 -3.0089 -2.9802 -2.8579 -2.7753 -2.7444 -2.7255 -2.6960 -2.6221 -2.5676 -2.5144 -2.2697 -2.1927 -2.1847 -1.9106 -1.5196 -1.3730 -1.3576 -1.2483 -1.0205 -0.9095 -0.8214 -0.7465 -0.7151 -0.5958 -0.5550 -0.4959 -0.4913 -0.4043 -0.3153 -0.2762 -0.2745 -0.2320 -0.1935 -0.1291 -0.1121 -0.0942 -0.0925 -0.0713 -0.0355 0.0394 0.0830 0.1354 0.4906 0.8485 3.6064 3.9284 4.0699 4.1694 4.3036 4.3611 4.4399 4.4515 4.5070 4.6082 4.6230 4.7179 5.1491 5.1630 5.5794 5.6715 5.9710 6.0565 6.1449 6.1695 6.2339 6.4552 6.5412 6.5975 6.6747 6.7734 6.7882 6.8329 6.9314 7.0382 7.0657 7.1579 7.2241 7.3123 7.3505 7.4772 7.5680 7.6605 7.6803 7.7258 7.7521 7.9040 7.9421 7.9948 8.0546 8.0741 8.1010 8.1255 8.1556 8.2577 8.3532 8.3910 8.4166 8.4553 8.5098 8.5735 8.6442 8.6520 8.7095 8.8120 8.8205 8.8388 8.9013 8.9155 -24.6487 -24.6473 -24.6402 -24.6390 -19.9835 -19.9828 -19.9661 -19.9660 -19.9525 -19.9523 -19.9495 -19.9494 -19.9489 -19.9488 -18.7429 -18.7419 -18.7397 -18.7389 -15.7660 -15.7567 -15.7091 -15.6972 -13.9386 -13.9272 -13.9143 -13.9053 -12.9470 -12.9142 -12.8593 -12.8427 -12.2808 -12.2734 -12.2724 -12.2632 -10.9891 -10.8490 -10.8139 -10.7146 -10.4073 -10.3978 -10.3542 -10.3469 -10.1938 -10.1890 -10.1306 -10.1267 -9.6442 -9.5833 -9.5659 -9.5330 -8.8498 -8.7827 -8.7698 -8.7598 -8.1787 -8.1675 -8.1472 -8.1435 -8.0633 -8.0443 -8.0342 -8.0276 -7.5746 -7.5433 -7.5043 -7.4609 -6.5666 -6.5501 -6.5446 -6.5243 -6.2458 -6.2174 -6.1824 -6.1481 -5.7064 -5.6630 -5.6265 -5.5929 -5.5000 -5.4555 -5.4435 -5.2262 -5.1975 -5.1492 -5.0548 -5.0245 -5.0143 -4.9638 -4.7596 -4.6571 -4.6501 -4.6082 -4.4622 -4.4461 -4.4075 -4.3872 -4.2435 -4.2066 -4.1963 -4.1708 -3.8232 -3.8096 -3.7266 -3.7203 -3.1479 -3.1253 -3.0971 -3.0808 -2.9634 -2.9468 -2.8115 -2.8048 -2.7809 -2.7653 -2.7161 -2.6677 -2.4513 -2.4468 -2.3545 -2.3170 -2.2640 -1.9179 -1.4925 -1.4141 -1.3370 -1.0943 -1.0123 -0.9920 -0.8986 -0.8327 -0.6009 -0.5174 -0.5087 -0.3979 -0.3824 -0.3479 -0.3288 -0.2980 -0.2520 -0.2104 -0.1742 -0.1240 -0.1234 -0.0932 -0.0780 -0.0537 -0.0046 0.0332 0.1185 0.1354 0.5972 0.8887 3.0519 3.9617 4.1411 4.2062 4.2941 4.3253 4.3405 4.4394 4.5389 4.6108 4.6695 4.7347 5.1213 5.6830 5.7655 5.9316 5.9940 6.0820 6.2103 6.2770 6.3621 6.5110 6.5960 6.6658 6.7627 6.8227 6.9107 6.9298 6.9772 6.9892 7.0488 7.1463 7.1618 7.1889 7.2518 7.4139 7.4902 7.5241 7.5660 7.6635 7.7275 7.7965 7.8632 7.9285 7.9896 8.0048 8.0771 8.1127 8.1351 8.1613 8.2136 8.3084 8.3234 8.3563 8.4245 8.4682 8.5430 8.5790 8.6461 8.6857 8.7196 8.7560 8.8458 8.9553 -24.6487 -24.6473 -24.6402 -24.6390 -19.9835 -19.9828 -19.9661 -19.9660 -19.9525 -19.9523 -19.9495 -19.9494 -19.9489 -19.9488 -18.7429 -18.7419 -18.7397 -18.7389 -15.7660 -15.7567 -15.7091 -15.6973 -13.9385 -13.9274 -13.9144 -13.9051 -12.9470 -12.9142 -12.8593 -12.8427 -12.2821 -12.2731 -12.2713 -12.2633 -10.9892 -10.8491 -10.8140 -10.7139 -10.4053 -10.3987 -10.3572 -10.3462 -10.1957 -10.1860 -10.1348 -10.1228 -9.6442 -9.5831 -9.5658 -9.5331 -8.8498 -8.7828 -8.7701 -8.7597 -8.1755 -8.1691 -8.1478 -8.1443 -8.0649 -8.0453 -8.0339 -8.0254 -7.5745 -7.5436 -7.5040 -7.4610 -6.5669 -6.5506 -6.5445 -6.5237 -6.2455 -6.2177 -6.1817 -6.1484 -5.7038 -5.6664 -5.6325 -5.5896 -5.5017 -5.4516 -5.4428 -5.2170 -5.1982 -5.1597 -5.0555 -5.0256 -5.0104 -4.9639 -4.7601 -4.6557 -4.6488 -4.6093 -4.4591 -4.4489 -4.4034 -4.3927 -4.2392 -4.2096 -4.2004 -4.1686 -3.8190 -3.8113 -3.7312 -3.7174 -3.1443 -3.1255 -3.0950 -3.0815 -2.9598 -2.9465 -2.8264 -2.7970 -2.7919 -2.7437 -2.7261 -2.6715 -2.4513 -2.4474 -2.3540 -2.3280 -2.2584 -1.9178 -1.4894 -1.4125 -1.3334 -1.0995 -1.0111 -0.9595 -0.9256 -0.8464 -0.6072 -0.4931 -0.4685 -0.4036 -0.3868 -0.3664 -0.3538 -0.2658 -0.2396 -0.2006 -0.1879 -0.1512 -0.1392 -0.0834 -0.0754 -0.0590 -0.0104 0.0373 0.1203 0.1457 0.5874 0.8825 3.0516 3.9620 4.1552 4.2012 4.3081 4.3289 4.3472 4.4386 4.5401 4.6181 4.6696 4.7268 5.1211 5.6532 5.7680 5.9029 5.9851 6.1459 6.2202 6.2702 6.3700 6.4976 6.5188 6.6956 6.7578 6.7969 6.8572 6.8932 7.0102 7.0249 7.0824 7.1789 7.1945 7.2192 7.2733 7.3463 7.4055 7.5724 7.6159 7.6896 7.7599 7.7781 7.8306 7.9470 7.9651 8.0364 8.0752 8.0912 8.1329 8.1689 8.2101 8.2468 8.2929 8.3520 8.4022 8.4302 8.5493 8.5951 8.6291 8.6960 8.7170 8.8025 8.8810 8.9589</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1296">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="282"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.006522 0.001549 0.004877 0.006522 -0.001549 -0.004877 0.006522 0.001549 -0.004877 -0.006522 -0.001549 0.004877 -0.012402 -0.017505 -0.001854 0.012402 0.017505 0.001854 0.012402 -0.017505 0.001854 -0.012402 0.017505 -0.001854 0.039798 0.013518 0.021791 -0.039798 -0.013518 -0.021791 -0.039798 0.013518 -0.021791 0.039798 -0.013518 0.021791 0.006879 -0.031866 0.016775 -0.006879 0.031866 -0.016775 -0.006879 -0.031866 -0.016775 0.006879 0.031866 0.016775 0.025912 0.028904 -0.031076 -0.025912 -0.028904 0.031076 -0.025912 0.028904 0.031076 0.025912 -0.028904 -0.031076 -0.008081 0.005324 -0.019943 0.008081 -0.005324 0.019943 0.008081 0.005324 0.019943 -0.008081 -0.005324 -0.019943 -0.021470 -0.015975 0.017400 0.021470 0.015975 -0.017400 0.021470 -0.015975 -0.017400 -0.021470 0.015975 0.017400 0.006381 0.006743 -0.002862 -0.006381 -0.006743 0.002862 -0.006381 0.006743 0.002862 0.006381 -0.006743 -0.002862 0.000356 0.007977 0.006920 -0.000356 -0.007977 -0.006920 -0.000356 0.007977 -0.006920 0.000356 -0.007977 0.006920 0.009647 -0.021689 -0.002613 -0.009647 0.021689 0.002613 -0.009647 -0.021689 0.002613 0.009647 0.021689 -0.002613 -0.022920 -0.002397 0.017119 0.022920 0.002397 -0.017119 0.022920 -0.002397 -0.017119 -0.022920 0.002397 0.017119 0.007891 -0.002543 -0.003399 -0.007891 0.002543 0.003399 -0.007891 -0.002543 0.003399 0.007891 0.002543 -0.003399 -0.011260 -0.001592 0.007291 0.011260 0.001592 -0.007291 0.011260 -0.001592 -0.007291 -0.011260 0.001592 0.007291 -0.004916 0.004340 0.000151 0.004916 -0.004340 -0.000151 0.004916 0.004340 -0.000151 -0.004916 -0.004340 0.000151 0.009885 -0.000344 -0.013642 -0.009885 0.000344 0.013642 -0.009885 -0.000344 0.013642 0.009885 0.000344 -0.013642 -0.000494 -0.013617 -0.019012 0.000494 0.013617 0.019012 0.000494 -0.013617 0.019012 -0.000494 0.013617 -0.019012 -0.003422 -0.019559 0.002814 0.003422 0.019559 -0.002814 0.003422 -0.019559 -0.002814 -0.003422 0.019559 0.002814 0.007953 0.009959 -0.013176 -0.007953 -0.009959 0.013176 -0.007953 0.009959 0.013176 0.007953 -0.009959 -0.013176 -0.008852 0.020668 0.008126 0.008852 -0.020668 -0.008126 0.008852 0.020668 -0.008126 -0.008852 -0.020668 0.008126 -0.006863 -0.018651 0.003726 0.006863 0.018651 -0.003726 0.006863 -0.018651 -0.003726 -0.006863 0.018651 0.003726 0.007240 -0.006162 -0.007915 -0.007240 0.006162 0.007915 -0.007240 -0.006162 0.007915 0.007240 0.006162 -0.007915 0.014437 0.009598 -0.006049 -0.014437 -0.009598 0.006049 -0.014437 0.009598 0.006049 0.014437 -0.009598 -0.006049 0.002946 0.007480 0.001761 -0.002946 -0.007480 -0.001761 -0.002946 0.007480 -0.001761 0.002946 -0.007480 0.001761</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">16.43994095318643</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.482342289</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.638252294859095</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">99.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Sn"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Sn"
                           id="a2"
                           x3="-0.74831"
                           xFract="0.00000014"
                           y3="4.24117"
                           yFract="0.49999987"
                           z3="4.25381"
                           zFract="0.50000027"/>
                     <atom elementType="I"
                           id="a3"
                           x3="16.12948"
                           xFract="0.9985061"
                           y3="5.84978"
                           yFract="0.68964206"
                           z3="1.75757"
                           zFract="0.19065703"/>
                     <atom elementType="I"
                           id="a4"
                           x3="-1.18672"
                           xFract="0.00149407"
                           y3="2.63257"
                           yFract="0.31035885"
                           z3="6.88578"
                           zFract="0.80934279"/>
                     <atom elementType="I"
                           id="a5"
                           x3="-0.43841"
                           xFract="0.00149394"
                           y3="1.6086"
                           yFract="0.18964101"
                           z3="2.63197"
                           zFract="0.30934252"/>
                     <atom elementType="I"
                           id="a6"
                           x3="15.38116"
                           xFract="0.99850563"
                           y3="6.87374"
                           yFract="0.81035872"
                           z3="6.01138"
                           zFract="0.6906573"/>
                     <atom elementType="I"
                           id="a7"
                           x3="3.13569"
                           xFract="0.19742851"
                           y3="8.37635"
                           yFract="0.98750436"
                           z3="0.6516"
                           zFract="0.0734403"/>
                     <atom elementType="I"
                           id="a8"
                           x3="11.80706"
                           xFract="0.80257105"
                           y3="0.10599"
                           yFract="0.01249537"
                           z3="7.99175"
                           zFract="0.92655953"/>
                     <atom elementType="I"
                           id="a9"
                           x3="12.55537"
                           xFract="0.80257091"
                           y3="4.13518"
                           yFract="0.4875045"
                           z3="3.73794"
                           zFract="0.42655926"/>
                     <atom elementType="I"
                           id="a10"
                           x3="2.38738"
                           xFract="0.19742865"
                           y3="4.34716"
                           yFract="0.51249523"
                           z3="4.90541"
                           zFract="0.57344057"/>
                     <atom elementType="N"
                           id="a11"
                           x3="1.92385"
                           xFract="0.1595783"
                           y3="7.78348"
                           yFract="0.91760975"
                           z3="3.9981"
                           zFract="0.46739765"/>
                     <atom elementType="N"
                           id="a12"
                           x3="13.0189"
                           xFract="0.84042127"
                           y3="0.69886"
                           yFract="0.08238998"
                           z3="4.64525"
                           zFract="0.53260217"/>
                     <atom elementType="N"
                           id="a13"
                           x3="13.76722"
                           xFract="0.84042174"
                           y3="3.54231"
                           yFract="0.41760989"
                           z3="0.39144"
                           zFract="0.0326019"/>
                     <atom elementType="N"
                           id="a14"
                           x3="1.17554"
                           xFract="0.15957844"
                           y3="4.94003"
                           yFract="0.58238984"
                           z3="8.25191"
                           zFract="0.96739792"/>
                     <atom elementType="C"
                           id="a15"
                           x3="2.27491"
                           xFract="0.19255175"
                           y3="0.26806"
                           yFract="0.03160212"
                           z3="5.08834"
                           zFract="0.59502029"/>
                     <atom elementType="C"
                           id="a16"
                           x3="12.66785"
                           xFract="0.80744843"
                           y3="8.21428"
                           yFract="0.96839761"
                           z3="3.55501"
                           zFract="0.40497953"/>
                     <atom elementType="C"
                           id="a17"
                           x3="11.91953"
                           xFract="0.80744796"
                           y3="4.50924"
                           yFract="0.53160316"
                           z3="7.80882"
                           zFract="0.90497981"/>
                     <atom elementType="C"
                           id="a18"
                           x3="3.02322"
                           xFract="0.19255161"
                           y3="3.97311"
                           yFract="0.46839774"
                           z3="0.83453"
                           zFract="0.09502002"/>
                     <atom elementType="C"
                           id="a19"
                           x3="3.6573"
                           xFract="0.28268827"
                           y3="8.45513"
                           yFract="0.99679189"
                           z3="5.66561"
                           zFract="0.66143552"/>
                     <atom elementType="C"
                           id="a20"
                           x3="11.28546"
                           xFract="0.7173119"
                           y3="0.02722"
                           yFract="0.00320902"
                           z3="2.97774"
                           zFract="0.3385643"/>
                     <atom elementType="C"
                           id="a21"
                           x3="10.53714"
                           xFract="0.71731143"
                           y3="4.21396"
                           yFract="0.49679202"
                           z3="7.23155"
                           zFract="0.83856458"/>
                     <atom elementType="C"
                           id="a22"
                           x3="4.40561"
                           xFract="0.28268813"
                           y3="4.26839"
                           yFract="0.50320888"
                           z3="1.4118"
                           zFract="0.16143525"/>
                     <atom elementType="C"
                           id="a23"
                           x3="4.75208"
                           xFract="0.33806234"
                           y3="0.01222"
                           yFract="0.00144064"
                           z3="4.62453"
                           zFract="0.53818168"/>
                     <atom elementType="C"
                           id="a24"
                           x3="10.19068"
                           xFract="0.66193783"
                           y3="8.47012"
                           yFract="0.99855909"
                           z3="4.01882"
                           zFract="0.46181814"/>
                     <atom elementType="C"
                           id="a25"
                           x3="9.44237"
                           xFract="0.66193797"
                           y3="4.25339"
                           yFract="0.5014405"
                           z3="8.27263"
                           zFract="0.96181841"/>
                     <atom elementType="C"
                           id="a26"
                           x3="5.50039"
                           xFract="0.3380622"
                           y3="4.22895"
                           yFract="0.49855923"
                           z3="0.37072"
                           zFract="0.03818141"/>
                     <atom elementType="C"
                           id="a27"
                           x3="5.28349"
                           xFract="0.36478749"
                           y3="7.3066"
                           yFract="0.86138943"
                           z3="4.10481"
                           zFract="0.47666649"/>
                     <atom elementType="C"
                           id="a28"
                           x3="9.65927"
                           xFract="0.63521279"
                           y3="1.17574"
                           yFract="0.1386103"
                           z3="4.53855"
                           zFract="0.5233345"/>
                     <atom elementType="C"
                           id="a29"
                           x3="10.40758"
                           xFract="0.63521265"
                           y3="3.06543"
                           yFract="0.36138957"
                           z3="0.28474"
                           zFract="0.02333423"/>
                     <atom elementType="C"
                           id="a30"
                           x3="4.53517"
                           xFract="0.36478691"
                           y3="5.41691"
                           yFract="0.63861016"
                           z3="8.35861"
                           zFract="0.97666559"/>
                     <atom elementType="C"
                           id="a31"
                           x3="6.2576"
                           xFract="0.41327257"
                           y3="7.32477"
                           yFract="0.86353153"
                           z3="3.10497"
                           zFract="0.35836998"/>
                     <atom elementType="C"
                           id="a32"
                           x3="8.68516"
                           xFract="0.58672761"
                           y3="1.15757"
                           yFract="0.1364682"
                           z3="5.53838"
                           zFract="0.64162983"/>
                     <atom elementType="C"
                           id="a33"
                           x3="9.43347"
                           xFract="0.58672747"
                           y3="3.0836"
                           yFract="0.36353166"
                           z3="1.28457"
                           zFract="0.14162957"/>
                     <atom elementType="C"
                           id="a34"
                           x3="5.50929"
                           xFract="0.41327271"
                           y3="5.39874"
                           yFract="0.63646807"
                           z3="7.35878"
                           zFract="0.85837025"/>
                     <atom elementType="C"
                           id="a35"
                           x3="6.68679"
                           xFract="0.43433893"
                           y3="0.07441"
                           yFract="0.00877234"
                           z3="2.63674"
                           zFract="0.3029973"/>
                     <atom elementType="C"
                           id="a36"
                           x3="8.25596"
                           xFract="0.56566064"
                           y3="8.40793"
                           yFract="0.99122739"
                           z3="6.00661"
                           zFract="0.69700252"/>
                     <atom elementType="C"
                           id="a37"
                           x3="9.00427"
                           xFract="0.5656605"
                           y3="4.31558"
                           yFract="0.50877221"
                           z3="1.7528"
                           zFract="0.19700226"/>
                     <atom elementType="C"
                           id="a38"
                           x3="5.93848"
                           xFract="0.43433907"
                           y3="4.16676"
                           yFract="0.49122752"
                           z3="6.89055"
                           zFract="0.80299757"/>
                     <atom elementType="C"
                           id="a39"
                           x3="6.20346"
                           xFract="0.41028365"
                           y3="1.27846"
                           yFract="0.15072016"
                           z3="3.13301"
                           zFract="0.36171354"/>
                     <atom elementType="C"
                           id="a40"
                           x3="8.7393"
                           xFract="0.58971653"
                           y3="7.20388"
                           yFract="0.84927957"
                           z3="5.51034"
                           zFract="0.63828628"/>
                     <atom elementType="C"
                           id="a41"
                           x3="9.48761"
                           xFract="0.58971649"
                           y3="5.51963"
                           yFract="0.65072003"
                           z3="1.25654"
                           zFract="0.13828718"/>
                     <atom elementType="C"
                           id="a42"
                           x3="5.45515"
                           xFract="0.41028379"
                           y3="2.96271"
                           yFract="0.3492797"
                           z3="7.38682"
                           zFract="0.86171381"/>
                     <atom elementType="C"
                           id="a43"
                           x3="5.22571"
                           xFract="0.36150449"
                           y3="1.23569"
                           yFract="0.14567792"
                           z3="4.12602"
                           zFract="0.47921193"/>
                     <atom elementType="C"
                           id="a44"
                           x3="9.71705"
                           xFract="0.63849568"
                           y3="7.24665"
                           yFract="0.85432181"
                           z3="4.51733"
                           zFract="0.52078789"/>
                     <atom elementType="C"
                           id="a45"
                           x3="10.46536"
                           xFract="0.63849554"
                           y3="5.47686"
                           yFract="0.64567779"
                           z3="0.26352"
                           zFract="0.02078762"/>
                     <atom elementType="C"
                           id="a46"
                           x3="4.47739"
                           xFract="0.36150402"
                           y3="3.00548"
                           yFract="0.35432194"
                           z3="8.37983"
                           zFract="0.9792122"/>
                     <atom elementType="F"
                           id="a47"
                           x3="7.64197"
                           xFract="0.48178648"
                           y3="0.10591"
                           yFract="0.01248594"
                           z3="1.64741"
                           zFract="0.18595271"/>
                     <atom elementType="F"
                           id="a48"
                           x3="7.30079"
                           xFract="0.5182137"
                           y3="8.37643"
                           yFract="0.98751379"
                           z3="6.99594"
                           zFract="0.8140471"/>
                     <atom elementType="F"
                           id="a49"
                           x3="8.0491"
                           xFract="0.51821367"
                           y3="4.34708"
                           yFract="0.5124858"
                           z3="2.74214"
                           zFract="0.31404801"/>
                     <atom elementType="F"
                           id="a50"
                           x3="6.89366"
                           xFract="0.48178661"
                           y3="4.13526"
                           yFract="0.48751393"
                           z3="5.90122"
                           zFract="0.68595298"/>
                     <atom elementType="H"
                           id="a51"
                           x3="0.94345"
                           xFract="0.09686999"
                           y3="7.92113"
                           yFract="0.93383758"
                           z3="3.7026"
                           zFract="0.43366455"/>
                     <atom elementType="H"
                           id="a52"
                           x3="13.99931"
                           xFract="0.90313018"
                           y3="0.56122"
                           yFract="0.06616333"
                           z3="4.94075"
                           zFract="0.56633526"/>
                     <atom elementType="H"
                           id="a53"
                           x3="14.74762"
                           xFract="0.90313004"
                           y3="3.67995"
                           yFract="0.43383654"
                           z3="0.68694"
                           zFract="0.066335"/>
                     <atom elementType="H"
                           id="a54"
                           x3="0.19514"
                           xFract="0.09687013"
                           y3="4.80239"
                           yFract="0.56616319"
                           z3="7.95641"
                           zFract="0.93366482"/>
                     <atom elementType="H"
                           id="a55"
                           x3="2.03195"
                           xFract="0.16940497"
                           y3="6.78794"
                           yFract="0.80024358"
                           z3="4.30324"
                           zFract="0.50310756"/>
                     <atom elementType="H"
                           id="a56"
                           x3="12.91081"
                           xFract="0.83059532"
                           y3="1.6944"
                           yFract="0.19975615"
                           z3="4.34012"
                           zFract="0.49689343"/>
                     <atom elementType="H"
                           id="a57"
                           x3="12.1625"
                           xFract="0.83059535"
                           y3="2.54677"
                           yFract="0.30024372"
                           z3="8.59392"
                           zFract="0.99689252"/>
                     <atom elementType="H"
                           id="a58"
                           x3="2.78026"
                           xFract="0.16940483"
                           y3="5.93557"
                           yFract="0.69975601"
                           z3="0.04943"
                           zFract="0.00310729"/>
                     <atom elementType="H"
                           id="a59"
                           x3="2.50682"
                           xFract="0.18587021"
                           y3="7.92663"
                           yFract="0.93448599"
                           z3="3.14474"
                           zFract="0.36667274"/>
                     <atom elementType="H"
                           id="a60"
                           x3="12.43593"
                           xFract="0.81412936"
                           y3="0.55571"
                           yFract="0.06551374"
                           z3="5.49861"
                           zFract="0.63332708"/>
                     <atom elementType="H"
                           id="a61"
                           x3="13.18425"
                           xFract="0.81412983"
                           y3="3.68546"
                           yFract="0.43448612"
                           z3="1.2448"
                           zFract="0.1333268"/>
                     <atom elementType="H"
                           id="a62"
                           x3="1.75851"
                           xFract="0.18587035"
                           y3="4.79688"
                           yFract="0.56551361"
                           z3="7.39855"
                           zFract="0.86667301"/>
                     <atom elementType="H"
                           id="a63"
                           x3="3.83254"
                           xFract="0.30171898"
                           y3="0.7215"
                           yFract="0.08505905"
                           z3="6.45046"
                           zFract="0.75338453"/>
                     <atom elementType="H"
                           id="a64"
                           x3="11.11021"
                           xFract="0.69828059"
                           y3="7.76084"
                           yFract="0.91494068"
                           z3="2.19289"
                           zFract="0.2466153"/>
                     <atom elementType="H"
                           id="a65"
                           x3="10.3619"
                           xFract="0.69828072"
                           y3="4.96267"
                           yFract="0.58505892"
                           z3="6.4467"
                           zFract="0.74661556"/>
                     <atom elementType="H"
                           id="a66"
                           x3="4.58086"
                           xFract="0.30171956"
                           y3="3.51967"
                           yFract="0.41494081"
                           z3="2.19666"
                           zFract="0.25338543"/>
                     <atom elementType="H"
                           id="a67"
                           x3="3.64128"
                           xFract="0.28702475"
                           y3="7.47543"
                           yFract="0.88129313"
                           z3="6.16251"
                           zFract="0.71977282"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.30148"
                           xFract="0.71297553"
                           y3="1.00691"
                           yFract="0.1187066"
                           z3="2.48085"
                           zFract="0.28022817"/>
                     <atom elementType="H"
                           id="a69"
                           x3="10.55317"
                           xFract="0.71297556"
                           y3="3.23426"
                           yFract="0.38129327"
                           z3="6.73465"
                           zFract="0.78022726"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.38959"
                           xFract="0.28702461"
                           y3="5.24808"
                           yFract="0.61870646"
                           z3="1.9087"
                           zFract="0.21977256"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.93306"
                           xFract="0.34761139"
                           y3="6.34672"
                           yFract="0.74822729"
                           z3="4.4894"
                           zFract="0.52214591"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.0097"
                           xFract="0.65238878"
                           y3="2.13562"
                           yFract="0.25177244"
                           z3="4.15395"
                           zFract="0.47785391"/>
                     <atom elementType="H"
                           id="a73"
                           x3="9.26139"
                           xFract="0.65238892"
                           y3="2.10555"
                           yFract="0.24822743"
                           z3="8.40776"
                           zFract="0.97785418"/>
                     <atom elementType="H"
                           id="a74"
                           x3="5.68137"
                           xFract="0.34761125"
                           y3="6.37679"
                           yFract="0.7517723"
                           z3="0.23559"
                           zFract="0.02214564"/>
                     <atom elementType="H"
                           id="a75"
                           x3="6.6857"
                           xFract="0.43509101"
                           y3="6.40434"
                           yFract="0.75502023"
                           z3="2.71332"
                           zFract="0.31198665"/>
                     <atom elementType="H"
                           id="a76"
                           x3="8.25706"
                           xFract="0.56490928"
                           y3="2.0780"
                           yFract="0.2449795"
                           z3="5.93004"
                           zFract="0.68801434"/>
                     <atom elementType="H"
                           id="a77"
                           x3="9.00537"
                           xFract="0.56490914"
                           y3="2.16317"
                           yFract="0.25502036"
                           z3="1.67623"
                           zFract="0.18801407"/>
                     <atom elementType="H"
                           id="a78"
                           x3="5.93739"
                           xFract="0.43509104"
                           y3="6.31917"
                           yFract="0.74497937"
                           z3="6.96712"
                           zFract="0.81198574"/>
                     <atom elementType="H"
                           id="a79"
                           x3="6.5993"
                           xFract="0.43038481"
                           y3="2.22277"
                           yFract="0.26204672"
                           z3="2.76403"
                           zFract="0.31802228"/>
                     <atom elementType="H"
                           id="a80"
                           x3="8.34345"
                           xFract="0.56961476"
                           y3="6.25957"
                           yFract="0.73795301"
                           z3="5.87932"
                           zFract="0.68197755"/>
                     <atom elementType="H"
                           id="a81"
                           x3="9.09176"
                           xFract="0.56961462"
                           y3="6.46394"
                           yFract="0.76204659"
                           z3="1.62551"
                           zFract="0.18197728"/>
                     <atom elementType="H"
                           id="a82"
                           x3="5.85099"
                           xFract="0.43038495"
                           y3="2.0184"
                           yFract="0.23795314"
                           z3="7.01784"
                           zFract="0.81802255"/>
                     <atom elementType="H"
                           id="a83"
                           x3="4.82682"
                           xFract="0.34152122"
                           y3="2.17078"
                           yFract="0.25591752"
                           z3="4.52337"
                           zFract="0.52623597"/>
                     <atom elementType="H"
                           id="a84"
                           x3="10.11594"
                           xFract="0.65847896"
                           y3="6.31156"
                           yFract="0.74408221"
                           z3="4.11998"
                           zFract="0.47376385"/>
                     <atom elementType="H"
                           id="a85"
                           x3="9.36762"
                           xFract="0.65847849"
                           y3="6.41195"
                           yFract="0.75591738"
                           z3="8.37379"
                           zFract="0.97376412"/>
                     <atom elementType="H"
                           id="a86"
                           x3="5.57513"
                           xFract="0.34152108"
                           y3="2.07039"
                           yFract="0.24408235"
                           z3="0.26956"
                           zFract="0.0262357"/>
                     <atom elementType="H"
                           id="a87"
                           x3="1.50062"
                           xFract="0.15376539"
                           y3="0.17716"
                           yFract="0.02088574"
                           z3="5.85996"
                           zFract="0.68633668"/>
                     <atom elementType="H"
                           id="a88"
                           x3="13.44214"
                           xFract="0.84623479"
                           y3="8.30518"
                           yFract="0.97911399"
                           z3="2.78339"
                           zFract="0.31366314"/>
                     <atom elementType="H"
                           id="a89"
                           x3="12.69383"
                           xFract="0.84623492"
                           y3="4.41833"
                           yFract="0.52088561"
                           z3="7.0372"
                           zFract="0.81366341"/>
                     <atom elementType="H"
                           id="a90"
                           x3="2.24893"
                           xFract="0.15376525"
                           y3="4.06401"
                           yFract="0.47911412"
                           z3="1.60615"
                           zFract="0.18633641"/>
                     <atom elementType="H"
                           id="a91"
                           x3="2.21898"
                           xFract="0.18451897"
                           y3="1.27342"
                           yFract="0.15012599"
                           z3="4.65452"
                           zFract="0.54415649"/>
                     <atom elementType="H"
                           id="a92"
                           x3="12.72378"
                           xFract="0.81548121"
                           y3="7.20892"
                           yFract="0.84987374"
                           z3="3.98883"
                           zFract="0.45584333"/>
                     <atom elementType="H"
                           id="a93"
                           x3="11.97546"
                           xFract="0.81548074"
                           y3="5.51459"
                           yFract="0.65012585"
                           z3="8.24264"
                           zFract="0.95584361"/>
                     <atom elementType="H"
                           id="a94"
                           x3="2.96729"
                           xFract="0.18451894"
                           y3="2.96775"
                           yFract="0.34987388"
                           z3="0.40072"
                           zFract="0.04415739"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a11 a51" order="S"/>
                     <bond atomRefs2="a11 a59" order="S"/>
                     <bond atomRefs2="a11 a55" order="S"/>
                     <bond atomRefs2="a12 a56" order="S"/>
                     <bond atomRefs2="a12 a52" order="S"/>
                     <bond atomRefs2="a12 a60" order="S"/>
                     <bond atomRefs2="a13 a53" order="S"/>
                     <bond atomRefs2="a13 a61" order="S"/>
                     <bond atomRefs2="a14 a54" order="S"/>
                     <bond atomRefs2="a14 a62" order="S"/>
                     <bond atomRefs2="a15 a87" order="S"/>
                     <bond atomRefs2="a15 a91" order="S"/>
                     <bond atomRefs2="a16 a88" order="S"/>
                     <bond atomRefs2="a16 a92" order="S"/>
                     <bond atomRefs2="a17 a93" order="S"/>
                     <bond atomRefs2="a17 a89" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a94" order="S"/>
                     <bond atomRefs2="a18 a90" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a20 a68" order="S"/>
                     <bond atomRefs2="a21 a25" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a22 a26" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a27 a31" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a32" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a33" order="S"/>
                     <bond atomRefs2="a30 a34" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a82" order="S"/>
                     <bond atomRefs2="a43 a83" order="S"/>
                     <bond atomRefs2="a44 a84" order="S"/>
                  </bondArray>
                  <formula concise="C32H44F4I8N4Sn2">
                     <atomArray count="32 44 4 8 4 2" elementType="C H F I N Sn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1769.0185728000008</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-536.19796329</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-536.19796329</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-536.19796329</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.8122</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">16.43994095318643</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.482342289</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">8.638252294859095</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">99.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Sn"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="-0.74831"
                        xFract="0.00000014"
                        y3="4.24117"
                        yFract="0.49999987"
                        z3="4.25381"
                        zFract="0.50000027"/>
                  <atom elementType="I"
                        id="a3"
                        x3="16.12948"
                        xFract="0.9985061"
                        y3="5.84978"
                        yFract="0.68964206"
                        z3="1.75757"
                        zFract="0.19065703"/>
                  <atom elementType="I"
                        id="a4"
                        x3="-1.18672"
                        xFract="0.00149407"
                        y3="2.63257"
                        yFract="0.31035885"
                        z3="6.88578"
                        zFract="0.80934279"/>
                  <atom elementType="I"
                        id="a5"
                        x3="-0.43841"
                        xFract="0.00149394"
                        y3="1.6086"
                        yFract="0.18964101"
                        z3="2.63197"
                        zFract="0.30934252"/>
                  <atom elementType="I"
                        id="a6"
                        x3="15.38116"
                        xFract="0.99850563"
                        y3="6.87374"
                        yFract="0.81035872"
                        z3="6.01138"
                        zFract="0.6906573"/>
                  <atom elementType="I"
                        id="a7"
                        x3="3.13569"
                        xFract="0.19742851"
                        y3="8.37635"
                        yFract="0.98750436"
                        z3="0.6516"
                        zFract="0.0734403"/>
                  <atom elementType="I"
                        id="a8"
                        x3="11.80706"
                        xFract="0.80257105"
                        y3="0.10599"
                        yFract="0.01249537"
                        z3="7.99175"
                        zFract="0.92655953"/>
                  <atom elementType="I"
                        id="a9"
                        x3="12.55537"
                        xFract="0.80257091"
                        y3="4.13518"
                        yFract="0.4875045"
                        z3="3.73794"
                        zFract="0.42655926"/>
                  <atom elementType="I"
                        id="a10"
                        x3="2.38738"
                        xFract="0.19742865"
                        y3="4.34716"
                        yFract="0.51249523"
                        z3="4.90541"
                        zFract="0.57344057"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.92385"
                        xFract="0.1595783"
                        y3="7.78348"
                        yFract="0.91760975"
                        z3="3.9981"
                        zFract="0.46739765"/>
                  <atom elementType="N"
                        id="a12"
                        x3="13.0189"
                        xFract="0.84042127"
                        y3="0.69886"
                        yFract="0.08238998"
                        z3="4.64525"
                        zFract="0.53260217"/>
                  <atom elementType="N"
                        id="a13"
                        x3="13.76722"
                        xFract="0.84042174"
                        y3="3.54231"
                        yFract="0.41760989"
                        z3="0.39144"
                        zFract="0.0326019"/>
                  <atom elementType="N"
                        id="a14"
                        x3="1.17554"
                        xFract="0.15957844"
                        y3="4.94003"
                        yFract="0.58238984"
                        z3="8.25191"
                        zFract="0.96739792"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.27491"
                        xFract="0.19255175"
                        y3="0.26806"
                        yFract="0.03160212"
                        z3="5.08834"
                        zFract="0.59502029"/>
                  <atom elementType="C"
                        id="a16"
                        x3="12.66785"
                        xFract="0.80744843"
                        y3="8.21428"
                        yFract="0.96839761"
                        z3="3.55501"
                        zFract="0.40497953"/>
                  <atom elementType="C"
                        id="a17"
                        x3="11.91953"
                        xFract="0.80744796"
                        y3="4.50924"
                        yFract="0.53160316"
                        z3="7.80882"
                        zFract="0.90497981"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.02322"
                        xFract="0.19255161"
                        y3="3.97311"
                        yFract="0.46839774"
                        z3="0.83453"
                        zFract="0.09502002"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6573"
                        xFract="0.28268827"
                        y3="8.45513"
                        yFract="0.99679189"
                        z3="5.66561"
                        zFract="0.66143552"/>
                  <atom elementType="C"
                        id="a20"
                        x3="11.28546"
                        xFract="0.7173119"
                        y3="0.02722"
                        yFract="0.00320902"
                        z3="2.97774"
                        zFract="0.3385643"/>
                  <atom elementType="C"
                        id="a21"
                        x3="10.53714"
                        xFract="0.71731143"
                        y3="4.21396"
                        yFract="0.49679202"
                        z3="7.23155"
                        zFract="0.83856458"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.40561"
                        xFract="0.28268813"
                        y3="4.26839"
                        yFract="0.50320888"
                        z3="1.4118"
                        zFract="0.16143525"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.75208"
                        xFract="0.33806234"
                        y3="0.01222"
                        yFract="0.00144064"
                        z3="4.62453"
                        zFract="0.53818168"/>
                  <atom elementType="C"
                        id="a24"
                        x3="10.19068"
                        xFract="0.66193783"
                        y3="8.47012"
                        yFract="0.99855909"
                        z3="4.01882"
                        zFract="0.46181814"/>
                  <atom elementType="C"
                        id="a25"
                        x3="9.44237"
                        xFract="0.66193797"
                        y3="4.25339"
                        yFract="0.5014405"
                        z3="8.27263"
                        zFract="0.96181841"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.50039"
                        xFract="0.3380622"
                        y3="4.22895"
                        yFract="0.49855923"
                        z3="0.37072"
                        zFract="0.03818141"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.28349"
                        xFract="0.36478749"
                        y3="7.3066"
                        yFract="0.86138943"
                        z3="4.10481"
                        zFract="0.47666649"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.65927"
                        xFract="0.63521279"
                        y3="1.17574"
                        yFract="0.1386103"
                        z3="4.53855"
                        zFract="0.5233345"/>
                  <atom elementType="C"
                        id="a29"
                        x3="10.40758"
                        xFract="0.63521265"
                        y3="3.06543"
                        yFract="0.36138957"
                        z3="0.28474"
                        zFract="0.02333423"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.53517"
                        xFract="0.36478691"
                        y3="5.41691"
                        yFract="0.63861016"
                        z3="8.35861"
                        zFract="0.97666559"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.2576"
                        xFract="0.41327257"
                        y3="7.32477"
                        yFract="0.86353153"
                        z3="3.10497"
                        zFract="0.35836998"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.68516"
                        xFract="0.58672761"
                        y3="1.15757"
                        yFract="0.1364682"
                        z3="5.53838"
                        zFract="0.64162983"/>
                  <atom elementType="C"
                        id="a33"
                        x3="9.43347"
                        xFract="0.58672747"
                        y3="3.0836"
                        yFract="0.36353166"
                        z3="1.28457"
                        zFract="0.14162957"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.50929"
                        xFract="0.41327271"
                        y3="5.39874"
                        yFract="0.63646807"
                        z3="7.35878"
                        zFract="0.85837025"/>
                  <atom elementType="C"
                        id="a35"
                        x3="6.68679"
                        xFract="0.43433893"
                        y3="0.07441"
                        yFract="0.00877234"
                        z3="2.63674"
                        zFract="0.3029973"/>
                  <atom elementType="C"
                        id="a36"
                        x3="8.25596"
                        xFract="0.56566064"
                        y3="8.40793"
                        yFract="0.99122739"
                        z3="6.00661"
                        zFract="0.69700252"/>
                  <atom elementType="C"
                        id="a37"
                        x3="9.00427"
                        xFract="0.5656605"
                        y3="4.31558"
                        yFract="0.50877221"
                        z3="1.7528"
                        zFract="0.19700226"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.93848"
                        xFract="0.43433907"
                        y3="4.16676"
                        yFract="0.49122752"
                        z3="6.89055"
                        zFract="0.80299757"/>
                  <atom elementType="C"
                        id="a39"
                        x3="6.20346"
                        xFract="0.41028365"
                        y3="1.27846"
                        yFract="0.15072016"
                        z3="3.13301"
                        zFract="0.36171354"/>
                  <atom elementType="C"
                        id="a40"
                        x3="8.7393"
                        xFract="0.58971653"
                        y3="7.20388"
                        yFract="0.84927957"
                        z3="5.51034"
                        zFract="0.63828628"/>
                  <atom elementType="C"
                        id="a41"
                        x3="9.48761"
                        xFract="0.58971649"
                        y3="5.51963"
                        yFract="0.65072003"
                        z3="1.25654"
                        zFract="0.13828718"/>
                  <atom elementType="C"
                        id="a42"
                        x3="5.45515"
                        xFract="0.41028379"
                        y3="2.96271"
                        yFract="0.3492797"
                        z3="7.38682"
                        zFract="0.86171381"/>
                  <atom elementType="C"
                        id="a43"
                        x3="5.22571"
                        xFract="0.36150449"
                        y3="1.23569"
                        yFract="0.14567792"
                        z3="4.12602"
                        zFract="0.47921193"/>
                  <atom elementType="C"
                        id="a44"
                        x3="9.71705"
                        xFract="0.63849568"
                        y3="7.24665"
                        yFract="0.85432181"
                        z3="4.51733"
                        zFract="0.52078789"/>
                  <atom elementType="C"
                        id="a45"
                        x3="10.46536"
                        xFract="0.63849554"
                        y3="5.47686"
                        yFract="0.64567779"
                        z3="0.26352"
                        zFract="0.02078762"/>
                  <atom elementType="C"
                        id="a46"
                        x3="4.47739"
                        xFract="0.36150402"
                        y3="3.00548"
                        yFract="0.35432194"
                        z3="8.37983"
                        zFract="0.9792122"/>
                  <atom elementType="F"
                        id="a47"
                        x3="7.64197"
                        xFract="0.48178648"
                        y3="0.10591"
                        yFract="0.01248594"
                        z3="1.64741"
                        zFract="0.18595271"/>
                  <atom elementType="F"
                        id="a48"
                        x3="7.30079"
                        xFract="0.5182137"
                        y3="8.37643"
                        yFract="0.98751379"
                        z3="6.99594"
                        zFract="0.8140471"/>
                  <atom elementType="F"
                        id="a49"
                        x3="8.0491"
                        xFract="0.51821367"
                        y3="4.34708"
                        yFract="0.5124858"
                        z3="2.74214"
                        zFract="0.31404801"/>
                  <atom elementType="F"
                        id="a50"
                        x3="6.89366"
                        xFract="0.48178661"
                        y3="4.13526"
                        yFract="0.48751393"
                        z3="5.90122"
                        zFract="0.68595298"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.94345"
                        xFract="0.09686999"
                        y3="7.92113"
                        yFract="0.93383758"
                        z3="3.7026"
                        zFract="0.43366455"/>
                  <atom elementType="H"
                        id="a52"
                        x3="13.99931"
                        xFract="0.90313018"
                        y3="0.56122"
                        yFract="0.06616333"
                        z3="4.94075"
                        zFract="0.56633526"/>
                  <atom elementType="H"
                        id="a53"
                        x3="14.74762"
                        xFract="0.90313004"
                        y3="3.67995"
                        yFract="0.43383654"
                        z3="0.68694"
                        zFract="0.066335"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.19514"
                        xFract="0.09687013"
                        y3="4.80239"
                        yFract="0.56616319"
                        z3="7.95641"
                        zFract="0.93366482"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.03195"
                        xFract="0.16940497"
                        y3="6.78794"
                        yFract="0.80024358"
                        z3="4.30324"
                        zFract="0.50310756"/>
                  <atom elementType="H"
                        id="a56"
                        x3="12.91081"
                        xFract="0.83059532"
                        y3="1.6944"
                        yFract="0.19975615"
                        z3="4.34012"
                        zFract="0.49689343"/>
                  <atom elementType="H"
                        id="a57"
                        x3="12.1625"
                        xFract="0.83059535"
                        y3="2.54677"
                        yFract="0.30024372"
                        z3="8.59392"
                        zFract="0.99689252"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.78026"
                        xFract="0.16940483"
                        y3="5.93557"
                        yFract="0.69975601"
                        z3="0.04943"
                        zFract="0.00310729"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.50682"
                        xFract="0.18587021"
                        y3="7.92663"
                        yFract="0.93448599"
                        z3="3.14474"
                        zFract="0.36667274"/>
                  <atom elementType="H"
                        id="a60"
                        x3="12.43593"
                        xFract="0.81412936"
                        y3="0.55571"
                        yFract="0.06551374"
                        z3="5.49861"
                        zFract="0.63332708"/>
                  <atom elementType="H"
                        id="a61"
                        x3="13.18425"
                        xFract="0.81412983"
                        y3="3.68546"
                        yFract="0.43448612"
                        z3="1.2448"
                        zFract="0.1333268"/>
                  <atom elementType="H"
                        id="a62"
                        x3="1.75851"
                        xFract="0.18587035"
                        y3="4.79688"
                        yFract="0.56551361"
                        z3="7.39855"
                        zFract="0.86667301"/>
                  <atom elementType="H"
                        id="a63"
                        x3="3.83254"
                        xFract="0.30171898"
                        y3="0.7215"
                        yFract="0.08505905"
                        z3="6.45046"
                        zFract="0.75338453"/>
                  <atom elementType="H"
                        id="a64"
                        x3="11.11021"
                        xFract="0.69828059"
                        y3="7.76084"
                        yFract="0.91494068"
                        z3="2.19289"
                        zFract="0.2466153"/>
                  <atom elementType="H"
                        id="a65"
                        x3="10.3619"
                        xFract="0.69828072"
                        y3="4.96267"
                        yFract="0.58505892"
                        z3="6.4467"
                        zFract="0.74661556"/>
                  <atom elementType="H"
                        id="a66"
                        x3="4.58086"
                        xFract="0.30171956"
                        y3="3.51967"
                        yFract="0.41494081"
                        z3="2.19666"
                        zFract="0.25338543"/>
                  <atom elementType="H"
                        id="a67"
                        x3="3.64128"
                        xFract="0.28702475"
                        y3="7.47543"
                        yFract="0.88129313"
                        z3="6.16251"
                        zFract="0.71977282"/>
                  <atom elementType="H"
                        id="a68"
                        x3="11.30148"
                        xFract="0.71297553"
                        y3="1.00691"
                        yFract="0.1187066"
                        z3="2.48085"
                        zFract="0.28022817"/>
                  <atom elementType="H"
                        id="a69"
                        x3="10.55317"
                        xFract="0.71297556"
                        y3="3.23426"
                        yFract="0.38129327"
                        z3="6.73465"
                        zFract="0.78022726"/>
                  <atom elementType="H"
                        id="a70"
                        x3="4.38959"
                        xFract="0.28702461"
                        y3="5.24808"
                        yFract="0.61870646"
                        z3="1.9087"
                        zFract="0.21977256"/>
                  <atom elementType="H"
                        id="a71"
                        x3="4.93306"
                        xFract="0.34761139"
                        y3="6.34672"
                        yFract="0.74822729"
                        z3="4.4894"
                        zFract="0.52214591"/>
                  <atom elementType="H"
                        id="a72"
                        x3="10.0097"
                        xFract="0.65238878"
                        y3="2.13562"
                        yFract="0.25177244"
                        z3="4.15395"
                        zFract="0.47785391"/>
                  <atom elementType="H"
                        id="a73"
                        x3="9.26139"
                        xFract="0.65238892"
                        y3="2.10555"
                        yFract="0.24822743"
                        z3="8.40776"
                        zFract="0.97785418"/>
                  <atom elementType="H"
                        id="a74"
                        x3="5.68137"
                        xFract="0.34761125"
                        y3="6.37679"
                        yFract="0.7517723"
                        z3="0.23559"
                        zFract="0.02214564"/>
                  <atom elementType="H"
                        id="a75"
                        x3="6.6857"
                        xFract="0.43509101"
                        y3="6.40434"
                        yFract="0.75502023"
                        z3="2.71332"
                        zFract="0.31198665"/>
                  <atom elementType="H"
                        id="a76"
                        x3="8.25706"
                        xFract="0.56490928"
                        y3="2.0780"
                        yFract="0.2449795"
                        z3="5.93004"
                        zFract="0.68801434"/>
                  <atom elementType="H"
                        id="a77"
                        x3="9.00537"
                        xFract="0.56490914"
                        y3="2.16317"
                        yFract="0.25502036"
                        z3="1.67623"
                        zFract="0.18801407"/>
                  <atom elementType="H"
                        id="a78"
                        x3="5.93739"
                        xFract="0.43509104"
                        y3="6.31917"
                        yFract="0.74497937"
                        z3="6.96712"
                        zFract="0.81198574"/>
                  <atom elementType="H"
                        id="a79"
                        x3="6.5993"
                        xFract="0.43038481"
                        y3="2.22277"
                        yFract="0.26204672"
                        z3="2.76403"
                        zFract="0.31802228"/>
                  <atom elementType="H"
                        id="a80"
                        x3="8.34345"
                        xFract="0.56961476"
                        y3="6.25957"
                        yFract="0.73795301"
                        z3="5.87932"
                        zFract="0.68197755"/>
                  <atom elementType="H"
                        id="a81"
                        x3="9.09176"
                        xFract="0.56961462"
                        y3="6.46394"
                        yFract="0.76204659"
                        z3="1.62551"
                        zFract="0.18197728"/>
                  <atom elementType="H"
                        id="a82"
                        x3="5.85099"
                        xFract="0.43038495"
                        y3="2.0184"
                        yFract="0.23795314"
                        z3="7.01784"
                        zFract="0.81802255"/>
                  <atom elementType="H"
                        id="a83"
                        x3="4.82682"
                        xFract="0.34152122"
                        y3="2.17078"
                        yFract="0.25591752"
                        z3="4.52337"
                        zFract="0.52623597"/>
                  <atom elementType="H"
                        id="a84"
                        x3="10.11594"
                        xFract="0.65847896"
                        y3="6.31156"
                        yFract="0.74408221"
                        z3="4.11998"
                        zFract="0.47376385"/>
                  <atom elementType="H"
                        id="a85"
                        x3="9.36762"
                        xFract="0.65847849"
                        y3="6.41195"
                        yFract="0.75591738"
                        z3="8.37379"
                        zFract="0.97376412"/>
                  <atom elementType="H"
                        id="a86"
                        x3="5.57513"
                        xFract="0.34152108"
                        y3="2.07039"
                        yFract="0.24408235"
                        z3="0.26956"
                        zFract="0.0262357"/>
                  <atom elementType="H"
                        id="a87"
                        x3="1.50062"
                        xFract="0.15376539"
                        y3="0.17716"
                        yFract="0.02088574"
                        z3="5.85996"
                        zFract="0.68633668"/>
                  <atom elementType="H"
                        id="a88"
                        x3="13.44214"
                        xFract="0.84623479"
                        y3="8.30518"
                        yFract="0.97911399"
                        z3="2.78339"
                        zFract="0.31366314"/>
                  <atom elementType="H"
                        id="a89"
                        x3="12.69383"
                        xFract="0.84623492"
                        y3="4.41833"
                        yFract="0.52088561"
                        z3="7.0372"
                        zFract="0.81366341"/>
                  <atom elementType="H"
                        id="a90"
                        x3="2.24893"
                        xFract="0.15376525"
                        y3="4.06401"
                        yFract="0.47911412"
                        z3="1.60615"
                        zFract="0.18633641"/>
                  <atom elementType="H"
                        id="a91"
                        x3="2.21898"
                        xFract="0.18451897"
                        y3="1.27342"
                        yFract="0.15012599"
                        z3="4.65452"
                        zFract="0.54415649"/>
                  <atom elementType="H"
                        id="a92"
                        x3="12.72378"
                        xFract="0.81548121"
                        y3="7.20892"
                        yFract="0.84987374"
                        z3="3.98883"
                        zFract="0.45584333"/>
                  <atom elementType="H"
                        id="a93"
                        x3="11.97546"
                        xFract="0.81548074"
                        y3="5.51459"
                        yFract="0.65012585"
                        z3="8.24264"
                        zFract="0.95584361"/>
                  <atom elementType="H"
                        id="a94"
                        x3="2.96729"
                        xFract="0.18451894"
                        y3="2.96775"
                        yFract="0.34987388"
                        z3="0.40072"
                        zFract="0.04415739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a12 a56" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a61" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a14 a62" order="S"/>
                  <bond atomRefs2="a15 a87" order="S"/>
                  <bond atomRefs2="a15 a91" order="S"/>
                  <bond atomRefs2="a16 a88" order="S"/>
                  <bond atomRefs2="a16 a92" order="S"/>
                  <bond atomRefs2="a17 a93" order="S"/>
                  <bond atomRefs2="a17 a89" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a94" order="S"/>
                  <bond atomRefs2="a18 a90" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a69" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a66" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a71" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a72" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a33 a77" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a78" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a79" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a81" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a82" order="S"/>
                  <bond atomRefs2="a43 a83" order="S"/>
                  <bond atomRefs2="a44 a84" order="S"/>
               </bondArray>
               <formula concise="C32H44F4I8N4Sn2">
                  <atomArray count="32 44 4 8 4 2" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1769.0185728000008</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
