<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-04T17:41:12.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.07264799"
                        xFract="0.06916858"
                        y3="0.62160534"
                        yFract="0.0692964"
                        z3="5.38029039"
                        zFract="0.2495452"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36558647"
                        xFract="0.06998644"
                        y3="2.85753086"
                        yFract="0.31855679"
                        z3="5.50954075"
                        zFract="0.24817427"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65560069"
                        xFract="0.31844791"
                        y3="0.62881903"
                        yFract="0.07010058"
                        z3="5.50940834"
                        zFract="0.24816787"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9503225"
                        xFract="0.3193689"
                        y3="2.86599168"
                        yFract="0.3195"
                        z3="5.71053332"
                        zFract="0.25017857"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20716505"
                        xFract="0.14237029"
                        y3="1.27827956"
                        yFract="0.14250227"
                        z3="7.55871973"
                        zFract="0.34788687"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52260568"
                        xFract="0.14274819"
                        y3="3.56129795"
                        yFract="0.39701256"
                        z3="7.73624475"
                        zFract="0.34864849"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84175837"
                        xFract="0.39684805"
                        y3="1.28177257"
                        yFract="0.14289167"
                        z3="7.73591902"
                        zFract="0.34863376"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10625098"
                        xFract="0.39394361"
                        y3="3.53521249"
                        yFract="0.39410456"
                        z3="7.90449953"
                        zFract="0.34917006"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.63103715"
                        xFract="0.06799671"
                        y3="5.09616647"
                        yFract="0.5681193"
                        z3="5.72798276"
                        zFract="0.25108348"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.9237116"
                        xFract="0.06796242"
                        y3="7.34697783"
                        yFract="0.81903916"
                        z3="5.79530404"
                        zFract="0.24676852"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23123037"
                        xFract="0.31973976"
                        y3="5.08902472"
                        yFract="0.56732314"
                        z3="5.84077655"
                        zFract="0.2489107"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.5245734"
                        xFract="0.32109585"
                        y3="7.31596206"
                        yFract="0.81558153"
                        z3="5.99226244"
                        zFract="0.24860201"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79891939"
                        xFract="0.14120214"
                        y3="5.81085339"
                        yFract="0.64779241"
                        z3="7.86648435"
                        zFract="0.34734941"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08951248"
                        xFract="0.1417344"
                        y3="8.04783928"
                        yFract="0.89717101"
                        z3="8.01149462"
                        zFract="0.34672655"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37607813"
                        xFract="0.39018747"
                        y3="5.81327571"
                        yFract="0.64806245"
                        z3="8.15655343"
                        zFract="0.35358558"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68833251"
                        xFract="0.39393587"
                        y3="8.03005201"
                        yFract="0.89518809"
                        z3="8.11993352"
                        zFract="0.34437018"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.22691548"
                        xFract="0.56801542"
                        y3="0.61058477"
                        yFract="0.06806783"
                        z3="5.72780868"
                        zFract="0.25107625"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.51592318"
                        xFract="0.56720517"
                        y3="2.86898675"
                        yFract="0.31983389"
                        z3="5.84080049"
                        zFract="0.24891254"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82266109"
                        xFract="0.81894549"
                        y3="0.61034105"
                        yFract="0.06804066"
                        z3="5.79536384"
                        zFract="0.2467718"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09153958"
                        xFract="0.81549766"
                        y3="2.8812009"
                        yFract="0.32119552"
                        z3="5.99203109"
                        zFract="0.24859063"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.4273312"
                        xFract="0.64757765"
                        y3="1.26743086"
                        yFract="0.14129286"
                        z3="7.86623361"
                        zFract="0.34734129"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.71418725"
                        xFract="0.64793498"
                        y3="3.50106171"
                        yFract="0.39029744"
                        z3="8.1561627"
                        zFract="0.35356768"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="10.01079565"
                        xFract="0.89702577"
                        y3="1.27249582"
                        yFract="0.1418575"
                        z3="8.01085303"
                        zFract="0.34669696"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.28999427"
                        xFract="0.89505842"
                        y3="3.53465983"
                        yFract="0.39404295"
                        z3="8.12010395"
                        zFract="0.34437889"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.79633036"
                        xFract="0.56754536"
                        y3="5.09170055"
                        yFract="0.56762144"
                        z3="6.07853038"
                        zFract="0.2527146"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10801713"
                        xFract="0.56972318"
                        y3="7.33577167"
                        yFract="0.8177899"
                        z3="6.15349591"
                        zFract="0.24871646"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39574046"
                        xFract="0.81770729"
                        y3="5.1116683"
                        yFract="0.56984744"
                        z3="6.15354392"
                        zFract="0.24871748"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67777826"
                        xFract="0.81798245"
                        y3="7.33839161"
                        yFract="0.81808197"
                        z3="6.31066084"
                        zFract="0.24870727"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97012531"
                        xFract="0.64327079"
                        y3="5.77129992"
                        yFract="0.643383"
                        z3="8.21528989"
                        zFract="0.34893993"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27220232"
                        xFract="0.64322328"
                        y3="8.03871664"
                        yFract="0.89615402"
                        z3="8.37039462"
                        zFract="0.34870906"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.58483761"
                        xFract="0.89602904"
                        y3="5.7711503"
                        yFract="0.64336632"
                        z3="8.37039121"
                        zFract="0.34870836"/>
                  <atom elementType="Cu"
                        id="a64"
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                        y3="8.0265094"
                        yFract="0.89479316"
                        z3="8.44280793"
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                  <atom elementType="I"
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                        x3="3.33699565"
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <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="3">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                  </crystal>
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                           x3="2.61043"
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                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
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                           z3="3.80624"
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                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
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                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
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                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
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                           id="a12"
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                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
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                           id="a13"
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                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
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                           id="a14"
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                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
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                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
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                           id="a16"
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                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
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                           yFract="0.66843362"
                           z3="1.59037"
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79892"
                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22692"
                           xFract="0.56801612"
                           y3="0.61058"
                           yFract="0.0680673"
                           z3="5.72781"
                           zFract="0.25107631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51592"
                           xFract="0.56720468"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.8408"
                           zFract="0.24891252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82266"
                           xFract="0.81894544"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.79536"
                           zFract="0.24677162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09154"
                           xFract="0.81549775"
                           y3="2.8812"
                           yFract="0.32119542"
                           z3="5.99203"
                           zFract="0.24859058"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42733"
                           xFract="0.64757758"
                           y3="1.26743"
                           yFract="0.14129276"
                           z3="7.86623"
                           zFract="0.34734112"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71419"
                           xFract="0.64793534"
                           y3="3.50106"
                           yFract="0.39029725"
                           z3="8.15616"
                           zFract="0.35356755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0108"
                           xFract="0.89702596"
                           y3="1.2725"
                           yFract="0.14185797"
                           z3="8.01085"
                           zFract="0.3466968"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28999"
                           xFract="0.895058"
                           y3="3.53466"
                           yFract="0.39404297"
                           z3="8.1201"
                           zFract="0.34437872"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79633"
                           xFract="0.56754536"
                           y3="5.0917"
                           yFract="0.56762138"
                           z3="6.07853"
                           zFract="0.25271458"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10802"
                           xFract="0.56972355"
                           y3="7.33577"
                           yFract="0.81778971"
                           z3="6.1535"
                           zFract="0.24871665"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39574"
                           xFract="0.81770715"
                           y3="5.11167"
                           yFract="0.56984763"
                           z3="6.15354"
                           zFract="0.24871729"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67778"
                           xFract="0.81798271"
                           y3="7.33839"
                           yFract="0.81808179"
                           z3="6.31066"
                           zFract="0.24870723"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97013"
                           xFract="0.64327124"
                           y3="5.7713"
                           yFract="0.64338301"
                           z3="8.21529"
                           zFract="0.34893992"/>
                     <atom elementType="Cu"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           y3="0.62882"
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79892"
                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22692"
                           xFract="0.56801612"
                           y3="0.61058"
                           yFract="0.0680673"
                           z3="5.72781"
                           zFract="0.25107631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51592"
                           xFract="0.56720468"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.8408"
                           zFract="0.24891252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82266"
                           xFract="0.81894544"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.79536"
                           zFract="0.24677162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09154"
                           xFract="0.81549775"
                           y3="2.8812"
                           yFract="0.32119542"
                           z3="5.99203"
                           zFract="0.24859058"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42733"
                           xFract="0.64757758"
                           y3="1.26743"
                           yFract="0.14129276"
                           z3="7.86623"
                           zFract="0.34734112"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71419"
                           xFract="0.64793534"
                           y3="3.50106"
                           yFract="0.39029725"
                           z3="8.15616"
                           zFract="0.35356755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0108"
                           xFract="0.89702596"
                           y3="1.2725"
                           yFract="0.14185797"
                           z3="8.01085"
                           zFract="0.3466968"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28999"
                           xFract="0.895058"
                           y3="3.53466"
                           yFract="0.39404297"
                           z3="8.1201"
                           zFract="0.34437872"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79633"
                           xFract="0.56754536"
                           y3="5.0917"
                           yFract="0.56762138"
                           z3="6.07853"
                           zFract="0.25271458"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10802"
                           xFract="0.56972355"
                           y3="7.33577"
                           yFract="0.81778971"
                           z3="6.1535"
                           zFract="0.24871665"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39574"
                           xFract="0.81770715"
                           y3="5.11167"
                           yFract="0.56984763"
                           z3="6.15354"
                           zFract="0.24871729"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67778"
                           xFract="0.81798271"
                           y3="7.33839"
                           yFract="0.81808179"
                           z3="6.31066"
                           zFract="0.24870723"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97013"
                           xFract="0.64327124"
                           y3="5.7713"
                           yFract="0.64338301"
                           z3="8.21529"
                           zFract="0.34893992"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2722"
                           xFract="0.64322287"
                           y3="8.03872"
                           yFract="0.89615439"
                           z3="8.37039"
                           zFract="0.34870884"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58484"
                           xFract="0.89602929"
                           y3="5.77115"
                           yFract="0.64336629"
                           z3="8.37039"
                           zFract="0.3487083"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86638"
                           xFract="0.8946661"
                           y3="8.02651"
                           yFract="0.89479323"
                           z3="8.44281"
                           zFract="0.34465827"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.3370"
                           xFract="0.21416448"
                           y3="1.95215"
                           yFract="0.21762517"
                           z3="9.91806"
                           zFract="0.45474321"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.19644"
                           xFract="0.72242759"
                           y3="6.48053"
                           yFract="0.72244778"
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79892"
                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22692"
                           xFract="0.56801612"
                           y3="0.61058"
                           yFract="0.0680673"
                           z3="5.72781"
                           zFract="0.25107631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51592"
                           xFract="0.56720468"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.8408"
                           zFract="0.24891252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82266"
                           xFract="0.81894544"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.79536"
                           zFract="0.24677162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09154"
                           xFract="0.81549775"
                           y3="2.8812"
                           yFract="0.32119542"
                           z3="5.99203"
                           zFract="0.24859058"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42733"
                           xFract="0.64757758"
                           y3="1.26743"
                           yFract="0.14129276"
                           z3="7.86623"
                           zFract="0.34734112"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71419"
                           xFract="0.64793534"
                           y3="3.50106"
                           yFract="0.39029725"
                           z3="8.15616"
                           zFract="0.35356755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0108"
                           xFract="0.89702596"
                           y3="1.2725"
                           yFract="0.14185797"
                           z3="8.01085"
                           zFract="0.3466968"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28999"
                           xFract="0.895058"
                           y3="3.53466"
                           yFract="0.39404297"
                           z3="8.1201"
                           zFract="0.34437872"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79633"
                           xFract="0.56754536"
                           y3="5.0917"
                           yFract="0.56762138"
                           z3="6.07853"
                           zFract="0.25271458"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10802"
                           xFract="0.56972355"
                           y3="7.33577"
                           yFract="0.81778971"
                           z3="6.1535"
                           zFract="0.24871665"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39574"
                           xFract="0.81770715"
                           y3="5.11167"
                           yFract="0.56984763"
                           z3="6.15354"
                           zFract="0.24871729"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67778"
                           xFract="0.81798271"
                           y3="7.33839"
                           yFract="0.81808179"
                           z3="6.31066"
                           zFract="0.24870723"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97013"
                           xFract="0.64327124"
                           y3="5.7713"
                           yFract="0.64338301"
                           z3="8.21529"
                           zFract="0.34893992"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2722"
                           xFract="0.64322287"
                           y3="8.03872"
                           yFract="0.89615439"
                           z3="8.37039"
                           zFract="0.34870884"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58484"
                           xFract="0.89602929"
                           y3="5.77115"
                           yFract="0.64336629"
                           z3="8.37039"
                           zFract="0.3487083"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86638"
                           xFract="0.8946661"
                           y3="8.02651"
                           yFract="0.89479323"
                           z3="8.44281"
                           zFract="0.34465827"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.3370"
                           xFract="0.2152751"
                           y3="1.93215"
                           yFract="0.21539557"
                           z3="9.93806"
                           zFract="0.4557196"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.19644"
                           xFract="0.72242759"
                           y3="6.48053"
                           yFract="0.72244778"
                           z3="10.57915"
                           zFract="0.45567193"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.22365"
                           xFract="0.46604963"
                           y3="4.18182"
                           yFract="0.4661882"
                           z3="10.35986"
                           zFract="0.46063513"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.94385"
                           xFract="0.20626214"
                           y3="6.63227"
                           yFract="0.73936372"
                           z3="8.8727"
                           zFract="0.3901165"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.70978"
                           xFract="0.73916982"
                           y3="1.85044"
                           yFract="0.20628657"
                           z3="8.87207"
                           zFract="0.39009185"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
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                  <formula concise="H2Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.43209"
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                           yFract="0.24343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
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                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
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                           z3="7.73624"
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                           yFract="0.14289138"
                           z3="7.73592"
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                           y3="3.53521"
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                           yFract="0.91843362"
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                           z3="1.74864"
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79892"
                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22692"
                           xFract="0.56801612"
                           y3="0.61058"
                           yFract="0.0680673"
                           z3="5.72781"
                           zFract="0.25107631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51592"
                           xFract="0.56720468"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.8408"
                           zFract="0.24891252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82266"
                           xFract="0.81894544"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.79536"
                           zFract="0.24677162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09154"
                           xFract="0.81549775"
                           y3="2.8812"
                           yFract="0.32119542"
                           z3="5.99203"
                           zFract="0.24859058"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42733"
                           xFract="0.64757758"
                           y3="1.26743"
                           yFract="0.14129276"
                           z3="7.86623"
                           zFract="0.34734112"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71419"
                           xFract="0.64793534"
                           y3="3.50106"
                           yFract="0.39029725"
                           z3="8.15616"
                           zFract="0.35356755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0108"
                           xFract="0.89702596"
                           y3="1.2725"
                           yFract="0.14185797"
                           z3="8.01085"
                           zFract="0.3466968"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28999"
                           xFract="0.895058"
                           y3="3.53466"
                           yFract="0.39404297"
                           z3="8.1201"
                           zFract="0.34437872"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79633"
                           xFract="0.56754536"
                           y3="5.0917"
                           yFract="0.56762138"
                           z3="6.07853"
                           zFract="0.25271458"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10802"
                           xFract="0.56972355"
                           y3="7.33577"
                           yFract="0.81778971"
                           z3="6.1535"
                           zFract="0.24871665"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39574"
                           xFract="0.81770715"
                           y3="5.11167"
                           yFract="0.56984763"
                           z3="6.15354"
                           zFract="0.24871729"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67778"
                           xFract="0.81798271"
                           y3="7.33839"
                           yFract="0.81808179"
                           z3="6.31066"
                           zFract="0.24870723"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97013"
                           xFract="0.64327124"
                           y3="5.7713"
                           yFract="0.64338301"
                           z3="8.21529"
                           zFract="0.34893992"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2722"
                           xFract="0.64322287"
                           y3="8.03872"
                           yFract="0.89615439"
                           z3="8.37039"
                           zFract="0.34870884"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58484"
                           xFract="0.89602929"
                           y3="5.77115"
                           yFract="0.64336629"
                           z3="8.37039"
                           zFract="0.3487083"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86638"
                           xFract="0.8946661"
                           y3="8.02651"
                           yFract="0.89479323"
                           z3="8.44281"
                           zFract="0.34465827"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.3370"
                           xFract="0.2152751"
                           y3="1.93215"
                           yFract="0.21539557"
                           z3="9.91806"
                           zFract="0.45477661"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.21644"
                           xFract="0.72436088"
                           y3="6.48053"
                           yFract="0.72244778"
                           z3="10.57915"
                           zFract="0.45561422"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.22365"
                           xFract="0.46604963"
                           y3="4.18182"
                           yFract="0.4661882"
                           z3="10.35986"
                           zFract="0.46063513"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.94385"
                           xFract="0.20626214"
                           y3="6.63227"
                           yFract="0.73936372"
                           z3="8.8727"
                           zFract="0.3901165"/>
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                           id="a69"
                           x3="8.70978"
                           xFract="0.73916982"
                           y3="1.85044"
                           yFract="0.20628657"
                           z3="8.87207"
                           zFract="0.39009185"/>
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                  <formula concise="H2Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
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                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
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                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
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                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
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                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
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                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
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                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
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                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.56811969"
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                           yFract="0.8190394"
                           z3="5.7953"
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                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
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                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
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                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
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                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
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                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
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                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79892"
                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22692"
                           xFract="0.56801612"
                           y3="0.61058"
                           yFract="0.0680673"
                           z3="5.72781"
                           zFract="0.25107631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51592"
                           xFract="0.56720468"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.8408"
                           zFract="0.24891252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82266"
                           xFract="0.81894544"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.79536"
                           zFract="0.24677162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09154"
                           xFract="0.81549775"
                           y3="2.8812"
                           yFract="0.32119542"
                           z3="5.99203"
                           zFract="0.24859058"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42733"
                           xFract="0.64757758"
                           y3="1.26743"
                           yFract="0.14129276"
                           z3="7.86623"
                           zFract="0.34734112"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71419"
                           xFract="0.64793534"
                           y3="3.50106"
                           yFract="0.39029725"
                           z3="8.15616"
                           zFract="0.35356755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0108"
                           xFract="0.89702596"
                           y3="1.2725"
                           yFract="0.14185797"
                           z3="8.01085"
                           zFract="0.3466968"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28999"
                           xFract="0.895058"
                           y3="3.53466"
                           yFract="0.39404297"
                           z3="8.1201"
                           zFract="0.34437872"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
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                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
                           x3="8.79633"
                           xFract="0.56754536"
                           y3="5.0917"
                           yFract="0.56762138"
                           z3="6.07853"
                           zFract="0.25271458"/>
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                           id="a58"
                           x3="10.10802"
                           xFract="0.56972355"
                           y3="7.33577"
                           yFract="0.81778971"
                           z3="6.1535"
                           zFract="0.24871665"/>
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                           x3="11.39574"
                           xFract="0.81770715"
                           y3="5.11167"
                           yFract="0.56984763"
                           z3="6.15354"
                           zFract="0.24871729"/>
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                           x3="12.67778"
                           xFract="0.81798271"
                           y3="7.33839"
                           yFract="0.81808179"
                           z3="6.31066"
                           zFract="0.24870723"/>
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                           x3="9.97013"
                           xFract="0.64327124"
                           y3="5.7713"
                           yFract="0.64338301"
                           z3="8.21529"
                           zFract="0.34893992"/>
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                           x3="11.2722"
                           xFract="0.64322287"
                           y3="8.03872"
                           yFract="0.89615439"
                           z3="8.37039"
                           zFract="0.34870884"/>
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                           x3="12.58484"
                           xFract="0.89602929"
                           y3="5.77115"
                           yFract="0.64336629"
                           z3="8.37039"
                           zFract="0.3487083"/>
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                           xFract="0.8946661"
                           y3="8.02651"
                           yFract="0.89479323"
                           z3="8.44281"
                           zFract="0.34465827"/>
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                           xFract="0.2152751"
                           y3="1.93215"
                           yFract="0.21539557"
                           z3="9.91806"
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                           xFract="0.72131697"
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                           xFract="0.46604963"
                           y3="4.18182"
                           yFract="0.4661882"
                           z3="10.35986"
                           zFract="0.46063513"/>
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                           xFract="0.20626214"
                           y3="6.63227"
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                           yFract="0.20628657"
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
                     <atom elementType="Cu"
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                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
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                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
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                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
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                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
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                           id="a28"
                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
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                           x3="4.79892"
                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
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                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
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                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
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                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.14">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
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                           id="a13"
                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
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                           id="a26"
                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
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                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
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                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
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                           x3="4.79892"
                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
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                           id="a30"
                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
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                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
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                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22692"
                           xFract="0.56801612"
                           y3="0.61058"
                           yFract="0.0680673"
                           z3="5.72781"
                           zFract="0.25107631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51592"
                           xFract="0.56720468"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.8408"
                           zFract="0.24891252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82266"
                           xFract="0.81894544"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.79536"
                           zFract="0.24677162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09154"
                           xFract="0.81549775"
                           y3="2.8812"
                           yFract="0.32119542"
                           z3="5.99203"
                           zFract="0.24859058"/>
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                           id="a45"
                           x3="7.42733"
                           xFract="0.64757758"
                           y3="1.26743"
                           yFract="0.14129276"
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                     <bond atomRefs2="a47 a69" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
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               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79892"
                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22692"
                           xFract="0.56801612"
                           y3="0.61058"
                           yFract="0.0680673"
                           z3="5.72781"
                           zFract="0.25107631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51592"
                           xFract="0.56720468"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.8408"
                           zFract="0.24891252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82266"
                           xFract="0.81894544"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.79536"
                           zFract="0.24677162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09154"
                           xFract="0.81549775"
                           y3="2.8812"
                           yFract="0.32119542"
                           z3="5.99203"
                           zFract="0.24859058"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42733"
                           xFract="0.64757758"
                           y3="1.26743"
                           yFract="0.14129276"
                           z3="7.86623"
                           zFract="0.34734112"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71419"
                           xFract="0.64793534"
                           y3="3.50106"
                           yFract="0.39029725"
                           z3="8.15616"
                           zFract="0.35356755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0108"
                           xFract="0.89702596"
                           y3="1.2725"
                           yFract="0.14185797"
                           z3="8.01085"
                           zFract="0.3466968"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28999"
                           xFract="0.895058"
                           y3="3.53466"
                           yFract="0.39404297"
                           z3="8.1201"
                           zFract="0.34437872"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79892"
                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22692"
                           xFract="0.56801612"
                           y3="0.61058"
                           yFract="0.0680673"
                           z3="5.72781"
                           zFract="0.25107631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51592"
                           xFract="0.56720468"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.8408"
                           zFract="0.24891252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82266"
                           xFract="0.81894544"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.79536"
                           zFract="0.24677162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09154"
                           xFract="0.81549775"
                           y3="2.8812"
                           yFract="0.32119542"
                           z3="5.99203"
                           zFract="0.24859058"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42733"
                           xFract="0.64757758"
                           y3="1.26743"
                           yFract="0.14129276"
                           z3="7.86623"
                           zFract="0.34734112"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71419"
                           xFract="0.64793534"
                           y3="3.50106"
                           yFract="0.39029725"
                           z3="8.15616"
                           zFract="0.35356755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0108"
                           xFract="0.89702596"
                           y3="1.2725"
                           yFract="0.14185797"
                           z3="8.01085"
                           zFract="0.3466968"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28999"
                           xFract="0.895058"
                           y3="3.53466"
                           yFract="0.39404297"
                           z3="8.1201"
                           zFract="0.34437872"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79892"
                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22692"
                           xFract="0.56801612"
                           y3="0.61058"
                           yFract="0.0680673"
                           z3="5.72781"
                           zFract="0.25107631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51592"
                           xFract="0.56720468"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.8408"
                           zFract="0.24891252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82266"
                           xFract="0.81894544"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.79536"
                           zFract="0.24677162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09154"
                           xFract="0.81549775"
                           y3="2.8812"
                           yFract="0.32119542"
                           z3="5.99203"
                           zFract="0.24859058"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42733"
                           xFract="0.64757758"
                           y3="1.26743"
                           yFract="0.14129276"
                           z3="7.86623"
                           zFract="0.34734112"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71419"
                           xFract="0.64793534"
                           y3="3.50106"
                           yFract="0.39029725"
                           z3="8.15616"
                           zFract="0.35356755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0108"
                           xFract="0.89702596"
                           y3="1.2725"
                           yFract="0.14185797"
                           z3="8.01085"
                           zFract="0.3466968"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28999"
                           xFract="0.895058"
                           y3="3.53466"
                           yFract="0.39404297"
                           z3="8.1201"
                           zFract="0.34437872"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79633"
                           xFract="0.56754536"
                           y3="5.0917"
                           yFract="0.56762138"
                           z3="6.07853"
                           zFract="0.25271458"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10802"
                           xFract="0.56972355"
                           y3="7.33577"
                           yFract="0.81778971"
                           z3="6.1535"
                           zFract="0.24871665"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39574"
                           xFract="0.81770715"
                           y3="5.11167"
                           yFract="0.56984763"
                           z3="6.15354"
                           zFract="0.24871729"/>
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                  <formula concise="H2Cu64I3">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79892"
                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22692"
                           xFract="0.56801612"
                           y3="0.61058"
                           yFract="0.0680673"
                           z3="5.72781"
                           zFract="0.25107631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51592"
                           xFract="0.56720468"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.8408"
                           zFract="0.24891252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82266"
                           xFract="0.81894544"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.79536"
                           zFract="0.24677162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09154"
                           xFract="0.81549775"
                           y3="2.8812"
                           yFract="0.32119542"
                           z3="5.99203"
                           zFract="0.24859058"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42733"
                           xFract="0.64757758"
                           y3="1.26743"
                           yFract="0.14129276"
                           z3="7.86623"
                           zFract="0.34734112"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71419"
                           xFract="0.64793534"
                           y3="3.50106"
                           yFract="0.39029725"
                           z3="8.15616"
                           zFract="0.35356755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0108"
                           xFract="0.89702596"
                           y3="1.2725"
                           yFract="0.14185797"
                           z3="8.01085"
                           zFract="0.3466968"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28999"
                           xFract="0.895058"
                           y3="3.53466"
                           yFract="0.39404297"
                           z3="8.1201"
                           zFract="0.34437872"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79633"
                           xFract="0.56754536"
                           y3="5.0917"
                           yFract="0.56762138"
                           z3="6.07853"
                           zFract="0.25271458"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10802"
                           xFract="0.56972355"
                           y3="7.33577"
                           yFract="0.81778971"
                           z3="6.1535"
                           zFract="0.24871665"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39574"
                           xFract="0.81770715"
                           y3="5.11167"
                           yFract="0.56984763"
                           z3="6.15354"
                           zFract="0.24871729"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67778"
                           xFract="0.81798271"
                           y3="7.33839"
                           yFract="0.81808179"
                           z3="6.31066"
                           zFract="0.24870723"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97013"
                           xFract="0.64327124"
                           y3="5.7713"
                           yFract="0.64338301"
                           z3="8.21529"
                           zFract="0.34893992"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2722"
                           xFract="0.64322287"
                           y3="8.03872"
                           yFract="0.89615439"
                           z3="8.37039"
                           zFract="0.34870884"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58484"
                           xFract="0.89602929"
                           y3="5.77115"
                           yFract="0.64336629"
                           z3="8.37039"
                           zFract="0.3487083"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86638"
                           xFract="0.8946661"
                           y3="8.02651"
                           yFract="0.89479323"
                           z3="8.44281"
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79892"
                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22692"
                           xFract="0.56801612"
                           y3="0.61058"
                           yFract="0.0680673"
                           z3="5.72781"
                           zFract="0.25107631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51592"
                           xFract="0.56720468"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.8408"
                           zFract="0.24891252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82266"
                           xFract="0.81894544"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.79536"
                           zFract="0.24677162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09154"
                           xFract="0.81549775"
                           y3="2.8812"
                           yFract="0.32119542"
                           z3="5.99203"
                           zFract="0.24859058"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42733"
                           xFract="0.64757758"
                           y3="1.26743"
                           yFract="0.14129276"
                           z3="7.86623"
                           zFract="0.34734112"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71419"
                           xFract="0.64793534"
                           y3="3.50106"
                           yFract="0.39029725"
                           z3="8.15616"
                           zFract="0.35356755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0108"
                           xFract="0.89702596"
                           y3="1.2725"
                           yFract="0.14185797"
                           z3="8.01085"
                           zFract="0.3466968"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28999"
                           xFract="0.895058"
                           y3="3.53466"
                           yFract="0.39404297"
                           z3="8.1201"
                           zFract="0.34437872"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79633"
                           xFract="0.56754536"
                           y3="5.0917"
                           yFract="0.56762138"
                           z3="6.07853"
                           zFract="0.25271458"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10802"
                           xFract="0.56972355"
                           y3="7.33577"
                           yFract="0.81778971"
                           z3="6.1535"
                           zFract="0.24871665"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39574"
                           xFract="0.81770715"
                           y3="5.11167"
                           yFract="0.56984763"
                           z3="6.15354"
                           zFract="0.24871729"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67778"
                           xFract="0.81798271"
                           y3="7.33839"
                           yFract="0.81808179"
                           z3="6.31066"
                           zFract="0.24870723"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97013"
                           xFract="0.64327124"
                           y3="5.7713"
                           yFract="0.64338301"
                           z3="8.21529"
                           zFract="0.34893992"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2722"
                           xFract="0.64322287"
                           y3="8.03872"
                           yFract="0.89615439"
                           z3="8.37039"
                           zFract="0.34870884"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58484"
                           xFract="0.89602929"
                           y3="5.77115"
                           yFract="0.64336629"
                           z3="8.37039"
                           zFract="0.3487083"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86638"
                           xFract="0.8946661"
                           y3="8.02651"
                           yFract="0.89479323"
                           z3="8.44281"
                           zFract="0.34465827"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.3370"
                           xFract="0.2152751"
                           y3="1.93215"
                           yFract="0.21539557"
                           z3="9.91806"
                           zFract="0.45477661"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.19644"
                           xFract="0.72242759"
                           y3="6.48053"
                           yFract="0.72244778"
                           z3="10.57915"
                           zFract="0.45567193"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.22365"
                           xFract="0.46604963"
                           y3="4.18182"
                           yFract="0.4661882"
                           z3="10.35986"
                           zFract="0.46063513"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.94385"
                           xFract="0.20737277"
                           y3="6.61227"
                           yFract="0.73713412"
                           z3="8.8727"
                           zFract="0.3901499"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.70978"
                           xFract="0.73916982"
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79892"
                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22692"
                           xFract="0.56801612"
                           y3="0.61058"
                           yFract="0.0680673"
                           z3="5.72781"
                           zFract="0.25107631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51592"
                           xFract="0.56720468"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.8408"
                           zFract="0.24891252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82266"
                           xFract="0.81894544"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.79536"
                           zFract="0.24677162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09154"
                           xFract="0.81549775"
                           y3="2.8812"
                           yFract="0.32119542"
                           z3="5.99203"
                           zFract="0.24859058"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42733"
                           xFract="0.64757758"
                           y3="1.26743"
                           yFract="0.14129276"
                           z3="7.86623"
                           zFract="0.34734112"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71419"
                           xFract="0.64793534"
                           y3="3.50106"
                           yFract="0.39029725"
                           z3="8.15616"
                           zFract="0.35356755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0108"
                           xFract="0.89702596"
                           y3="1.2725"
                           yFract="0.14185797"
                           z3="8.01085"
                           zFract="0.3466968"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28999"
                           xFract="0.895058"
                           y3="3.53466"
                           yFract="0.39404297"
                           z3="8.1201"
                           zFract="0.34437872"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79633"
                           xFract="0.56754536"
                           y3="5.0917"
                           yFract="0.56762138"
                           z3="6.07853"
                           zFract="0.25271458"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10802"
                           xFract="0.56972355"
                           y3="7.33577"
                           yFract="0.81778971"
                           z3="6.1535"
                           zFract="0.24871665"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39574"
                           xFract="0.81770715"
                           y3="5.11167"
                           yFract="0.56984763"
                           z3="6.15354"
                           zFract="0.24871729"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67778"
                           xFract="0.81798271"
                           y3="7.33839"
                           yFract="0.81808179"
                           z3="6.31066"
                           zFract="0.24870723"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97013"
                           xFract="0.64327124"
                           y3="5.7713"
                           yFract="0.64338301"
                           z3="8.21529"
                           zFract="0.34893992"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2722"
                           xFract="0.64322287"
                           y3="8.03872"
                           yFract="0.89615439"
                           z3="8.37039"
                           zFract="0.34870884"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58484"
                           xFract="0.89602929"
                           y3="5.77115"
                           yFract="0.64336629"
                           z3="8.37039"
                           zFract="0.3487083"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86638"
                           xFract="0.8946661"
                           y3="8.02651"
                           yFract="0.89479323"
                           z3="8.44281"
                           zFract="0.34465827"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.3370"
                           xFract="0.2152751"
                           y3="1.93215"
                           yFract="0.21539557"
                           z3="9.91806"
                           zFract="0.45477661"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.19644"
                           xFract="0.72242759"
                           y3="6.48053"
                           yFract="0.72244778"
                           z3="10.57915"
                           zFract="0.45567193"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.22365"
                           xFract="0.46604963"
                           y3="4.18182"
                           yFract="0.4661882"
                           z3="10.35986"
                           zFract="0.46063513"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.94385"
                           xFract="0.20626214"
                           y3="6.63227"
                           yFract="0.73936372"
                           z3="8.8527"
                           zFract="0.38917351"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.70978"
                           xFract="0.73916982"
                           y3="1.85044"
                           yFract="0.20628657"
                           z3="8.87207"
                           zFract="0.39009185"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a19" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
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                  <formula concise="H2Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
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                           z3="1.27381"
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                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
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                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
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                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
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                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
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                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
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                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
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                           yFract="0.14289138"
                           z3="7.73592"
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                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
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                           xFract="0.16843382"
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                           yFract="0.66843362"
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                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.8190394"
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                           yFract="0.56732261"
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                           yFract="0.8155813"
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                           y3="5.81085"
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                           z3="7.86648"
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                           z3="8.01149"
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                           yFract="0.64806293"
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                           yFract="0.89518787"
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79892"
                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22692"
                           xFract="0.56801612"
                           y3="0.61058"
                           yFract="0.0680673"
                           z3="5.72781"
                           zFract="0.25107631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51592"
                           xFract="0.56720468"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.8408"
                           zFract="0.24891252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82266"
                           xFract="0.81894544"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.79536"
                           zFract="0.24677162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09154"
                           xFract="0.81549775"
                           y3="2.8812"
                           yFract="0.32119542"
                           z3="5.99203"
                           zFract="0.24859058"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42733"
                           xFract="0.64757758"
                           y3="1.26743"
                           yFract="0.14129276"
                           z3="7.86623"
                           zFract="0.34734112"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71419"
                           xFract="0.64793534"
                           y3="3.50106"
                           yFract="0.39029725"
                           z3="8.15616"
                           zFract="0.35356755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0108"
                           xFract="0.89702596"
                           y3="1.2725"
                           yFract="0.14185797"
                           z3="8.01085"
                           zFract="0.3466968"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28999"
                           xFract="0.895058"
                           y3="3.53466"
                           yFract="0.39404297"
                           z3="8.1201"
                           zFract="0.34437872"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79633"
                           xFract="0.56754536"
                           y3="5.0917"
                           yFract="0.56762138"
                           z3="6.07853"
                           zFract="0.25271458"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10802"
                           xFract="0.56972355"
                           y3="7.33577"
                           yFract="0.81778971"
                           z3="6.1535"
                           zFract="0.24871665"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39574"
                           xFract="0.81770715"
                           y3="5.11167"
                           yFract="0.56984763"
                           z3="6.15354"
                           zFract="0.24871729"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67778"
                           xFract="0.81798271"
                           y3="7.33839"
                           yFract="0.81808179"
                           z3="6.31066"
                           zFract="0.24870723"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97013"
                           xFract="0.64327124"
                           y3="5.7713"
                           yFract="0.64338301"
                           z3="8.21529"
                           zFract="0.34893992"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2722"
                           xFract="0.64322287"
                           y3="8.03872"
                           yFract="0.89615439"
                           z3="8.37039"
                           zFract="0.34870884"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58484"
                           xFract="0.89602929"
                           y3="5.77115"
                           yFract="0.64336629"
                           z3="8.37039"
                           zFract="0.3487083"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86638"
                           xFract="0.8946661"
                           y3="8.02651"
                           yFract="0.89479323"
                           z3="8.44281"
                           zFract="0.34465827"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.3370"
                           xFract="0.2152751"
                           y3="1.93215"
                           yFract="0.21539557"
                           z3="9.91806"
                           zFract="0.45477661"/>
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                           id="a66"
                           x3="11.19644"
                           xFract="0.72242759"
                           y3="6.48053"
                           yFract="0.72244778"
                           z3="10.57915"
                           zFract="0.45567193"/>
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                           id="a67"
                           x3="7.22365"
                           xFract="0.46604963"
                           y3="4.18182"
                           yFract="0.4661882"
                           z3="10.35986"
                           zFract="0.46063513"/>
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                           id="a68"
                           x3="5.94385"
                           xFract="0.20626214"
                           y3="6.63227"
                           yFract="0.73936372"
                           z3="8.8727"
                           zFract="0.3901165"/>
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                           x3="8.68978"
                           xFract="0.73723653"
                           y3="1.85044"
                           yFract="0.20628657"
                           z3="8.87207"
                           zFract="0.39014956"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
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                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
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                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
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                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
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                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
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                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
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                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
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                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
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                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
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                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
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                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
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                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
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                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
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                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
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                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
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                           yFract="0.49343384"
                           z3="3.96452"
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.49343352"
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                           yFract="0.24343384"
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                           z3="3.80624"
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                           z3="7.55872"
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                           y3="8.23857"
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                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
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                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           z3="5.72798"
                           zFract="0.25108334"/>
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                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
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                           z3="5.84078"
                           zFract="0.24891087"/>
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                           y3="7.31596"
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                           y3="5.81085"
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                           z3="7.86648"
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                           z3="8.01149"
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                           yFract="0.64806293"
                           z3="8.15655"
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                           xFract="0.39393574"
                           y3="8.03005"
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                           z3="8.11993"
                           zFract="0.34437002"/>
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                           xFract="0.66843391"
                           y3="3.75345"
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                           z3="3.80624"
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                           yFract="0.49343384"
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                           y3="2.86899"
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                           yFract="0.06804054"
                           z3="5.79536"
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.31">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07265"
                           xFract="0.06916852"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.38029"
                           zFract="0.24954517"/>
                     <atom elementType="Cu"
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                           x3="2.36559"
                           xFract="0.06998683"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.50954"
                           zFract="0.24817423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31844779"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.50941"
                           zFract="0.24816795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95032"
                           xFract="0.31936875"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.71053"
                           zFract="0.25017842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20717"
                           xFract="0.14237074"
                           y3="1.27828"
                           yFract="0.14250232"
                           z3="7.55872"
                           zFract="0.34788687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52261"
                           xFract="0.14274849"
                           y3="3.5613"
                           yFract="0.39701279"
                           z3="7.73624"
                           zFract="0.34864825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84176"
                           xFract="0.39684835"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="7.73592"
                           zFract="0.34863381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10625"
                           xFract="0.39394365"
                           y3="3.53521"
                           yFract="0.39410428"
                           z3="7.9045"
                           zFract="0.34917009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63104"
                           xFract="0.06799679"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.72798"
                           zFract="0.25108334"/>
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                           id="a26"
                           x3="4.92371"
                           xFract="0.06796214"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.7953"
                           zFract="0.24676833"/>
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                           id="a27"
                           x3="6.23123"
                           xFract="0.31973999"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.84078"
                           zFract="0.24891087"/>
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                           x3="7.52457"
                           xFract="0.32109564"
                           y3="7.31596"
                           yFract="0.8155813"
                           z3="5.99226"
                           zFract="0.24860191"/>
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                           xFract="0.14120239"
                           y3="5.81085"
                           yFract="0.64779203"
                           z3="7.86648"
                           zFract="0.34734921"/>
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                           x3="6.08951"
                           xFract="0.14173412"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.01149"
                           zFract="0.34672634"/>
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                           x3="7.37608"
                           xFract="0.39018741"
                           y3="5.81328"
                           yFract="0.64806293"
                           z3="8.15655"
                           zFract="0.35358541"/>
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                           x3="8.68833"
                           xFract="0.39393574"
                           y3="8.03005"
                           yFract="0.89518787"
                           z3="8.11993"
                           zFract="0.34437002"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.22692"
                           xFract="0.56801612"
                           y3="0.61058"
                           yFract="0.0680673"
                           z3="5.72781"
                           zFract="0.25107631"/>
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                           x3="7.51592"
                           xFract="0.56720468"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.8408"
                           zFract="0.24891252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82266"
                           xFract="0.81894544"
                           y3="0.61034"
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                  </module>
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            <molecule id="final">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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         </module>
      </module>
   </module>
</module>
