<?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">2025-08-19T16:04:40.000</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="1.05845657"
                        xFract="0.06836819"
                        y3="0.61131531"
                        yFract="0.06814927"
                        z3="5.40791682"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35361058"
                        xFract="0.06888624"
                        y3="2.85649641"
                        yFract="0.31844147"
                        z3="5.48325348"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64469519"
                        xFract="0.31835539"
                        y3="0.61150162"
                        yFract="0.06817004"
                        z3="5.56820228"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93974626"
                        xFract="0.31887415"
                        y3="2.85649076"
                        yFract="0.31844084"
                        z3="5.64167364"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21751374"
                        xFract="0.14407844"
                        y3="1.26553357"
                        yFract="0.14108135"
                        z3="7.65928654"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51586063"
                        xFract="0.14469196"
                        y3="3.5145534"
                        yFract="0.39180149"
                        z3="7.6939048"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80511753"
                        xFract="0.39420289"
                        y3="1.26562471"
                        yFract="0.14109151"
                        z3="7.81766022"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10193008"
                        xFract="0.39471824"
                        y3="3.5137415"
                        yFract="0.39171098"
                        z3="7.85504381"
                        zFract="0.34688657"/>
                  <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="3.63503457"
                        xFract="0.06836819"
                        y3="5.09643531"
                        yFract="0.56814927"
                        z3="5.72447082"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93018858"
                        xFract="0.06888624"
                        y3="7.34161641"
                        yFract="0.81844147"
                        z3="5.79980748"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22127319"
                        xFract="0.31835539"
                        y3="5.09662162"
                        yFract="0.56817004"
                        z3="5.88475628"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51632426"
                        xFract="0.31887415"
                        y3="7.34161076"
                        yFract="0.81844084"
                        z3="5.95822764"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79409174"
                        xFract="0.14407844"
                        y3="5.75065357"
                        yFract="0.64108135"
                        z3="7.97584054"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.09243863"
                        xFract="0.14469196"
                        y3="7.9996734"
                        yFract="0.89180149"
                        z3="8.0104588"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38169553"
                        xFract="0.39420289"
                        y3="5.75074471"
                        yFract="0.64109151"
                        z3="8.13421422"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67850808"
                        xFract="0.39471824"
                        y3="7.9988615"
                        yFract="0.89171098"
                        z3="8.17159781"
                        zFract="0.34688657"/>
                  <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="6.23098457"
                        xFract="0.56836819"
                        y3="0.61131531"
                        yFract="0.06814927"
                        z3="5.72447082"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52613858"
                        xFract="0.56888624"
                        y3="2.85649641"
                        yFract="0.31844147"
                        z3="5.79980748"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81722319"
                        xFract="0.81835539"
                        y3="0.61150162"
                        yFract="0.06817004"
                        z3="5.88475628"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.11227426"
                        xFract="0.81887415"
                        y3="2.85649076"
                        yFract="0.31844084"
                        z3="5.95822764"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39004174"
                        xFract="0.64407844"
                        y3="1.26553357"
                        yFract="0.14108135"
                        z3="7.97584054"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a46"
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                        y3="3.5145534"
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                        id="a47"
                        x3="9.97764553"
                        xFract="0.89420289"
                        y3="1.26562471"
                        yFract="0.14109151"
                        z3="8.13421422"
                        zFract="0.35262052"/>
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                        id="a48"
                        x3="11.27445808"
                        xFract="0.89471824"
                        y3="3.5137415"
                        yFract="0.39171098"
                        z3="8.17159781"
                        zFract="0.34688657"/>
                  <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"
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                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
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                        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="8.80756257"
                        xFract="0.56836819"
                        y3="5.09643531"
                        yFract="0.56814927"
                        z3="6.04102482"
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                        id="a58"
                        x3="10.10271658"
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                        y3="7.34161641"
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                        z3="6.11636148"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39380119"
                        xFract="0.81835539"
                        y3="5.09662162"
                        yFract="0.56817004"
                        z3="6.20131028"
                        zFract="0.25100037"/>
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                        id="a60"
                        x3="12.68885226"
                        xFract="0.81887415"
                        y3="7.34161076"
                        yFract="0.81844084"
                        z3="6.27478164"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96661974"
                        xFract="0.64407844"
                        y3="5.75065357"
                        yFract="0.64108135"
                        z3="8.29239454"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26496663"
                        xFract="0.64469196"
                        y3="7.9996734"
                        yFract="0.89180149"
                        z3="8.3270128"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55422353"
                        xFract="0.89420289"
                        y3="5.75074471"
                        yFract="0.64109151"
                        z3="8.45076822"
                        zFract="0.35262052"/>
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                        y3="7.9988615"
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a71" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a71" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a64 a72" order="S"/>
               </bondArray>
               <formula concise="H8Cu64I">
                  <atomArray count="8 64 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4193.848469999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">719.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE H 15Jun2001|PAW_PBE I 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu H I</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 1.000 126.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 1.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 8 1</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="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           zFract="0.05000413"/>
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                           zFract="0.1500041"/>
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                           yFract="0.49343384"
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                           zFract="0.15000424"/>
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                           y3="2.18366"
                           yFract="0.24343384"
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                           zFract="0.15000422"/>
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                           xFract="0.49343362"
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                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61132"
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                           y3="2.8565"
                           yFract="0.31844187"
                           z3="5.48325"
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                           z3="5.5682"
                           zFract="0.25100025"/>
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                           z3="7.6939"
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                           z3="7.85504"
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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="0.06836749"
                           y3="5.09644"
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                           z3="5.72447"
                           zFract="0.25090588"/>
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                           xFract="0.06888618"
                           y3="7.34162"
                           yFract="0.81844187"
                           z3="5.79981"
                           zFract="0.24697123"/>
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                           xFract="0.31835517"
                           y3="5.09662"
                           yFract="0.56816986"
                           z3="5.88476"
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                           xFract="0.31887378"
                           y3="7.34161"
                           yFract="0.81844076"
                           z3="5.95823"
                           zFract="0.24697837"/>
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                           z3="7.97584"
                           zFract="0.35261997"/>
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                           y3="7.99967"
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                           z3="8.01046"
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                           z3="8.13421"
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                           xFract="0.39471851"
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                           z3="8.1716"
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                           z3="1.74864"
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                           yFract="0.24343384"
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                           zFract="0.15000403"/>
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                           z3="4.1228"
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                           y3="0.61132"
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                           zFract="0.25090588"/>
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                           z3="5.79981"
                           zFract="0.24697123"/>
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                           xFract="0.81835517"
                           y3="0.6115"
                           yFract="0.06816986"
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                           y3="2.85649"
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                           zFract="0.24697837"/>
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                           yFract="0.14108095"
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                           zFract="0.35261997"/>
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                           z3="8.13421"
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                           z3="8.1716"
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</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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                           x3="3.89871"
                           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"/>
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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="1.05845"
                           xFract="0.06835952"
                           y3="0.61146"
                           yFract="0.0681654"
                           z3="5.40762"
                           zFract="0.25089169"/>
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                           x3="2.35377"
                           xFract="0.06888201"
                           y3="2.85685"
                           yFract="0.31848089"
                           z3="5.48364"
                           zFract="0.24698829"/>
                     <atom elementType="Cu"
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                           x3="3.64458"
                           xFract="0.31836045"
                           y3="0.61121"
                           yFract="0.06813753"
                           z3="5.56777"
                           zFract="0.25098081"/>
                     <atom elementType="Cu"
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                           x3="4.93976"
                           xFract="0.31886775"
                           y3="2.85663"
                           yFract="0.31845636"
                           z3="5.64191"
                           zFract="0.24698912"/>
                     <atom elementType="Cu"
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                           x3="2.2178"
                           xFract="0.1441052"
                           y3="1.26555"
                           yFract="0.14108318"
                           z3="7.65956"
                           zFract="0.35263202"/>
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                           x3="3.51592"
                           xFract="0.14469011"
                           y3="3.51469"
                           yFract="0.39181672"
                           z3="7.69695"
                           zFract="0.34689289"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80519"
                           xFract="0.39426347"
                           y3="1.26466"
                           yFract="0.14098396"
                           z3="7.81733"
                           zFract="0.35260635"/>
                     <atom elementType="Cu"
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                           x3="6.10121"
                           xFract="0.3946315"
                           y3="3.51405"
                           yFract="0.39174537"
                           z3="7.8590"
                           zFract="0.34707467"/>
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                           id="a17"
                           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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                           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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                           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="3.63496"
                           xFract="0.06836072"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.72413"
                           zFract="0.25089005"/>
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                           id="a26"
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                           xFract="0.06891094"
                           y3="7.3410"
                           yFract="0.81837275"
                           z3="5.80033"
                           zFract="0.24699707"/>
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                           x3="6.22143"
                           xFract="0.31837119"
                           y3="5.09661"
                           yFract="0.56816874"
                           z3="5.88434"
                           zFract="0.25098031"/>
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                           x3="7.51639"
                           xFract="0.31887666"
                           y3="7.34168"
                           yFract="0.81844856"
                           z3="5.9581"
                           zFract="0.24697193"/>
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                           xFract="0.14412843"
                           y3="5.74935"
                           yFract="0.64093603"
                           z3="7.98018"
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                           xFract="0.14472975"
                           y3="7.99903"
                           yFract="0.89172976"
                           z3="8.01121"
                           zFract="0.34678614"/>
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                           xFract="0.39423203"
                           y3="5.75122"
                           yFract="0.6411445"
                           z3="8.13429"
                           zFract="0.35262164"/>
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                           x3="8.67835"
                           xFract="0.39470526"
                           y3="7.99882"
                           yFract="0.89170635"
                           z3="8.17211"
                           zFract="0.34691125"/>
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                           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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                           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"
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                           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"
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                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <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="1.05843"
                           xFract="0.06833315"
                           y3="0.6119"
                           yFract="0.06821445"
                           z3="5.40672"
                           zFract="0.25084858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35426"
                           xFract="0.06887052"
                           y3="2.85791"
                           yFract="0.31859906"
                           z3="5.4848"
                           zFract="0.2470398"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64425"
                           xFract="0.31837797"
                           y3="0.61032"
                           yFract="0.06803831"
                           z3="5.56647"
                           zFract="0.25092195"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93979"
                           xFract="0.31884788"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="5.64261"
                           zFract="0.24702136"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21865"
                           xFract="0.14418514"
                           y3="1.26559"
                           yFract="0.14108764"
                           z3="7.66036"
                           zFract="0.35266722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5161"
                           xFract="0.14468475"
                           y3="3.5151"
                           yFract="0.39186243"
                           z3="7.70609"
                           zFract="0.34732263"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80539"
                           xFract="0.39444328"
                           y3="1.26177"
                           yFract="0.14066179"
                           z3="7.81636"
                           zFract="0.35256487"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09903"
                           xFract="0.39436857"
                           y3="3.51499"
                           yFract="0.39185016"
                           z3="7.87086"
                           zFract="0.34763858"/>
                     <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="3.63473"
                           xFract="0.06833682"
                           y3="5.09647"
                           yFract="0.56815314"
                           z3="5.7231"
                           zFract="0.2508421"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9298"
                           xFract="0.06898564"
                           y3="7.33915"
                           yFract="0.81816652"
                           z3="5.80189"
                           zFract="0.24707455"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22188"
                           xFract="0.31841691"
                           y3="5.09657"
                           yFract="0.56816429"
                           z3="5.88311"
                           zFract="0.25092108"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51657"
                           xFract="0.31888295"
                           y3="7.34188"
                           yFract="0.81847085"
                           z3="5.9577"
                           zFract="0.24695221"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79318"
                           xFract="0.14427982"
                           y3="5.74544"
                           yFract="0.64050014"
                           z3="7.99321"
                           zFract="0.35345028"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09252"
                           xFract="0.14484273"
                           y3="7.9971"
                           yFract="0.89151461"
                           z3="8.01348"
                           zFract="0.34689622"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38401"
                           xFract="0.39432026"
                           y3="5.75266"
                           yFract="0.64130503"
                           z3="8.13453"
                           zFract="0.35262553"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67788"
                           xFract="0.39466705"
                           y3="7.99869"
                           yFract="0.89169186"
                           z3="8.17364"
                           zFract="0.34698496"/>
                     <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="6.23157"
                           xFract="0.56847505"
                           y3="0.61041"
                           yFract="0.06804835"
                           z3="5.72305"
                           zFract="0.25083874"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52443"
                           xFract="0.56863425"
                           y3="2.85806"
                           yFract="0.31861578"
                           z3="5.80179"
                           zFract="0.24706691"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81765"
                           xFract="0.81839951"
                           y3="0.61145"
                           yFract="0.06816429"
                           z3="5.88334"
                           zFract="0.25093245"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11235"
                           xFract="0.8188804"
                           y3="2.85651"
                           yFract="0.31844298"
                           z3="5.95741"
                           zFract="0.24693945"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38893"
                           xFract="0.6439945"
                           y3="1.26511"
                           yFract="0.14103413"
                           z3="7.97655"
                           zFract="0.35265735"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68862"
                           xFract="0.64473895"
                           y3="3.51411"
                           yFract="0.39175206"
                           z3="8.01151"
                           zFract="0.34679935"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97766"
                           xFract="0.89421399"
                           y3="1.26545"
                           yFract="0.14107203"
                           z3="8.13409"
                           zFract="0.35261491"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27406"
                           xFract="0.89470206"
                           y3="3.51334"
                           yFract="0.39166622"
                           z3="8.17257"
                           zFract="0.34693423"/>
                     <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="8.8078"
                           xFract="0.56841143"
                           y3="5.09607"
                           yFract="0.56810855"
                           z3="6.04082"
                           zFract="0.25089618"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10252"
                           xFract="0.56883261"
                           y3="7.34224"
                           yFract="0.81851099"
                           z3="6.11617"
                           zFract="0.24696162"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39359"
                           xFract="0.8183645"
                           y3="5.09609"
                           yFract="0.56811078"
                           z3="6.20088"
                           zFract="0.25098158"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68843"
                           xFract="0.81879839"
                           y3="7.34224"
                           yFract="0.81851099"
                           z3="6.27398"
                           zFract="0.24694062"/>
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                           id="a61"
                           x3="9.9668"
                           xFract="0.64410273"
                           y3="5.75053"
                           yFract="0.64106757"
                           z3="8.29267"
                           zFract="0.35263265"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26474"
                           xFract="0.64467802"
                           y3="7.99953"
                           yFract="0.8917855"
                           z3="8.32915"
                           zFract="0.34685137"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55205"
                           xFract="0.89388809"
                           y3="5.75263"
                           yFract="0.64130168"
                           z3="8.45022"
                           zFract="0.35259779"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85027"
                           xFract="0.89476089"
                           y3="7.99676"
                           yFract="0.89147671"
                           z3="8.49081"
                           zFract="0.34701762"/>
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                           x3="3.45667"
                           xFract="0.22306295"
                           y3="2.00022"
                           yFract="0.222984"
                           z3="8.59724"
                           zFract="0.39204149"/>
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                           x3="6.04805"
                           xFract="0.47369686"
                           y3="1.99771"
                           yFract="0.22270419"
                           z3="8.75912"
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                           xFract="0.22266901"
                           y3="6.50182"
                           yFract="0.72482119"
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                           yFract="0.72333739"
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                           xFract="0.22493037"
                           y3="4.31116"
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                  <formula concise="H8Cu64I">
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                     <scalar units="unit:dalton">4193.848469999995</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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                           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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                           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"
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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="1.05839"
                           xFract="0.06828042"
                           y3="0.61278"
                           yFract="0.06831255"
                           z3="5.40493"
                           zFract="0.25076283"/>
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                           xFract="0.06884752"
                           y3="2.86003"
                           yFract="0.31883539"
                           z3="5.48712"
                           zFract="0.24714282"/>
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                           x3="3.64359"
                           xFract="0.31841246"
                           y3="0.60855"
                           yFract="0.06784099"
                           z3="5.56388"
                           zFract="0.25080469"/>
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                           x3="4.93985"
                           xFract="0.31880759"
                           y3="2.85787"
                           yFract="0.3185946"
                           z3="5.64401"
                           zFract="0.24708581"/>
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                           xFract="0.14434447"
                           y3="1.26568"
                           yFract="0.14109767"
                           z3="7.66198"
                           zFract="0.35273855"/>
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                           xFract="0.14467401"
                           y3="3.51592"
                           yFract="0.39195384"
                           z3="7.72436"
                           zFract="0.34818165"/>
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                           x3="4.8058"
                           xFract="0.39480389"
                           y3="1.25599"
                           yFract="0.14001744"
                           z3="7.8144"
                           zFract="0.35248092"/>
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                           xFract="0.39384369"
                           y3="3.51687"
                           yFract="0.39205974"
                           z3="7.89459"
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                           x3="5.1870"
                           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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                           x3="7.77327"
                           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"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           y3="5.09652"
                           yFract="0.56815871"
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                           y3="7.33545"
                           yFract="0.81775404"
                           z3="5.80501"
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                           y3="5.0965"
                           yFract="0.56815648"
                           z3="5.88064"
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                           xFract="0.31889609"
                           y3="7.34227"
                           yFract="0.81851433"
                           z3="5.95692"
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                           y3="5.73762"
                           yFract="0.63962837"
                           z3="8.01927"
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                           xFract="0.14506923"
                           y3="7.99323"
                           yFract="0.89108318"
                           z3="8.01801"
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                           xFract="0.39449672"
                           y3="5.75554"
                           yFract="0.64162609"
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                           xFract="0.3945891"
                           y3="7.99844"
                           yFract="0.89166399"
                           z3="8.1767"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <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="1.0583"
                           xFract="0.06817398"
                           y3="0.61454"
                           yFract="0.06850876"
                           z3="5.40135"
                           zFract="0.25059135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35719"
                           xFract="0.06880001"
                           y3="2.86428"
                           yFract="0.31930918"
                           z3="5.49177"
                           zFract="0.24734934"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64226"
                           xFract="0.31848104"
                           y3="0.6050"
                           yFract="0.06744524"
                           z3="5.55869"
                           zFract="0.25056976"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93998"
                           xFract="0.31872853"
                           y3="2.85952"
                           yFract="0.31877854"
                           z3="5.64682"
                           zFract="0.24721516"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22375"
                           xFract="0.14466369"
                           y3="1.26585"
                           yFract="0.14111663"
                           z3="7.66521"
                           zFract="0.35288075"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51718"
                           xFract="0.14465254"
                           y3="3.51756"
                           yFract="0.39213667"
                           z3="7.76091"
                           zFract="0.34990015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80661"
                           xFract="0.39552412"
                           y3="1.24443"
                           yFract="0.13872873"
                           z3="7.81049"
                           zFract="0.35231354"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08598"
                           xFract="0.39279391"
                           y3="3.52063"
                           yFract="0.39247891"
                           z3="7.94205"
                           zFract="0.3510234"/>
                     <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="3.63335"
                           xFract="0.06819454"
                           y3="5.09663"
                           yFract="0.56817097"
                           z3="5.71694"
                           zFract="0.25055537"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92806"
                           xFract="0.06943439"
                           y3="7.32804"
                           yFract="0.81692798"
                           z3="5.81124"
                           zFract="0.24753897"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22462"
                           xFract="0.31869399"
                           y3="5.09635"
                           yFract="0.56813976"
                           z3="5.8757"
                           zFract="0.25056417"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51766"
                           xFract="0.31892224"
                           y3="7.34307"
                           yFract="0.81860352"
                           z3="5.95535"
                           zFract="0.24683628"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78907"
                           xFract="0.14518529"
                           y3="5.72198"
                           yFract="0.63788483"
                           z3="8.07138"
                           zFract="0.357187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09289"
                           xFract="0.14552266"
                           y3="7.9855"
                           yFract="0.89022144"
                           z3="8.02708"
                           zFract="0.34755576"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39443"
                           xFract="0.39484771"
                           y3="5.7613"
                           yFract="0.64226821"
                           z3="8.13593"
                           zFract="0.35264704"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67503"
                           xFract="0.39443376"
                           y3="7.99793"
                           yFract="0.89160714"
                           z3="8.18283"
                           zFract="0.34742776"/>
                     <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="6.23418"
                           xFract="0.56895336"
                           y3="0.60634"
                           yFract="0.06759462"
                           z3="5.71664"
                           zFract="0.25053578"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51676"
                           xFract="0.56750245"
                           y3="2.86509"
                           yFract="0.31939948"
                           z3="5.81072"
                           zFract="0.24749835"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81959"
                           xFract="0.81860093"
                           y3="0.6112"
                           yFract="0.06813642"
                           z3="5.87694"
                           zFract="0.25062551"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11268"
                           xFract="0.81890841"
                           y3="2.85658"
                           yFract="0.31845079"
                           z3="5.95374"
                           zFract="0.24676534"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38395"
                           xFract="0.64361973"
                           y3="1.26319"
                           yFract="0.14082009"
                           z3="7.97976"
                           zFract="0.35282627"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68966"
                           xFract="0.64494999"
                           y3="3.51212"
                           yFract="0.39153022"
                           z3="8.01627"
                           zFract="0.3470241"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97775"
                           xFract="0.89426545"
                           y3="1.26468"
                           yFract="0.14098619"
                           z3="8.13355"
                           zFract="0.35259048"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27226"
                           xFract="0.89462913"
                           y3="3.51152"
                           yFract="0.39146333"
                           z3="8.17696"
                           zFract="0.34714945"/>
                     <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="8.80887"
                           xFract="0.56860704"
                           y3="5.09441"
                           yFract="0.56792349"
                           z3="6.03987"
                           zFract="0.25085107"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10163"
                           xFract="0.5685922"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="6.11533"
                           zFract="0.24691994"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39265"
                           xFract="0.81840524"
                           y3="5.09372"
                           yFract="0.56784657"
                           z3="6.19893"
                           zFract="0.25089631"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68652"
                           xFract="0.81845661"
                           y3="7.34507"
                           yFract="0.81882648"
                           z3="6.27035"
                           zFract="0.24677025"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96764"
                           xFract="0.64421336"
                           y3="5.7500"
                           yFract="0.64100849"
                           z3="8.29391"
                           zFract="0.35268958"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26372"
                           xFract="0.64461385"
                           y3="7.99891"
                           yFract="0.89171639"
                           z3="8.33877"
                           zFract="0.34730893"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54226"
                           xFract="0.89247029"
                           y3="5.76112"
                           yFract="0.64224814"
                           z3="8.44777"
                           zFract="0.35249635"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84683"
                           xFract="0.89495202"
                           y3="7.98733"
                           yFract="0.89042545"
                           z3="8.50278"
                           zFract="0.34760768"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.4466"
                           xFract="0.22313185"
                           y3="1.98145"
                           yFract="0.22089153"
                           z3="8.57853"
                           zFract="0.39121973"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.06176"
                           xFract="0.47649926"
                           y3="1.97111"
                           yFract="0.21973883"
                           z3="8.73398"
                           zFract="0.39102033"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.05285"
                           xFract="0.22096841"
                           y3="6.55718"
                           yFract="0.7309927"
                           z3="8.87477"
                           zFract="0.39002499"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.62042"
                           xFract="0.47303299"
                           y3="6.48746"
                           yFract="0.72322034"
                           z3="9.08409"
                           zFract="0.39260202"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.63096"
                           xFract="0.72288342"
                           y3="2.00652"
                           yFract="0.22368632"
                           z3="8.9200"
                           zFract="0.3923185"/>
                     <atom elementType="H"
                           id="a70"
                           x3="11.21791"
                           xFract="0.97305746"
                           y3="2.00458"
                           yFract="0.22347005"
                           z3="9.08164"
                           zFract="0.39247832"/>
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                           id="a71"
                           x3="11.20901"
                           xFract="0.72314011"
                           y3="6.48958"
                           yFract="0.72345667"
                           z3="9.23893"
                           zFract="0.39242972"/>
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                           id="a72"
                           x3="13.7817"
                           xFract="0.9690381"
                           y3="6.53982"
                           yFract="0.72905742"
                           z3="9.35977"
                           zFract="0.39061984"/>
                     <atom elementType="I"
                           id="a73"
                           x3="4.81088"
                           xFract="0.22628267"
                           y3="4.29955"
                           yFract="0.47931271"
                           z3="10.51796"
                           zFract="0.47485493"/>
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                  <bondArray>
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                  <formula concise="H8Cu64I">
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                     <scalar units="unit:dalton">4193.848469999995</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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                           yFract="0.16843362"
                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           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"
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                           y3="0.61806"
                           yFract="0.06890117"
                           z3="5.39418"
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                           y3="2.87277"
                           yFract="0.32025565"
                           z3="5.50106"
                           zFract="0.24776196"/>
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                           xFract="0.31861707"
                           y3="0.59792"
                           yFract="0.06665596"
                           z3="5.54832"
                           zFract="0.25010031"/>
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                           y3="2.86282"
                           yFract="0.31914642"
                           z3="5.65244"
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                           z3="7.67168"
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                           y3="3.52083"
                           yFract="0.3925012"
                           z3="7.8340"
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                           y3="1.22131"
                           yFract="0.13615132"
                           z3="7.80267"
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                           y3="3.52814"
                           yFract="0.39331612"
                           z3="8.03696"
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                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
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                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.56810632"
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                           yFract="0.63439774"
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                           yFract="0.88849908"
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                           yFract="0.64355246"
                           z3="8.1378"
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                     <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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <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="1.05826"
                           xFract="0.06812458"
                           y3="0.61536"
                           yFract="0.06860017"
                           z3="5.39969"
                           zFract="0.25051183"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35809"
                           xFract="0.06877817"
                           y3="2.86624"
                           yFract="0.31952768"
                           z3="5.49391"
                           zFract="0.24744437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64164"
                           xFract="0.31851162"
                           y3="0.60337"
                           yFract="0.06726353"
                           z3="5.5563"
                           zFract="0.25046158"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94004"
                           xFract="0.31869212"
                           y3="2.86028"
                           yFract="0.31886326"
                           z3="5.64812"
                           zFract="0.24727502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22532"
                           xFract="0.14481101"
                           y3="1.26593"
                           yFract="0.14112554"
                           z3="7.66671"
                           zFract="0.35294681"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51752"
                           xFract="0.14464375"
                           y3="3.51831"
                           yFract="0.39222028"
                           z3="7.7778"
                           zFract="0.35069427"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80699"
                           xFract="0.39585739"
                           y3="1.23909"
                           yFract="0.13813343"
                           z3="7.80869"
                           zFract="0.35223649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08196"
                           xFract="0.39230925"
                           y3="3.52236"
                           yFract="0.39267177"
                           z3="7.96399"
                           zFract="0.35206657"/>
                     <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="3.63293"
                           xFract="0.06815116"
                           y3="5.09668"
                           yFract="0.56817655"
                           z3="5.71504"
                           zFract="0.25046691"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92752"
                           xFract="0.06957211"
                           y3="7.32462"
                           yFract="0.81654671"
                           z3="5.81413"
                           zFract="0.24768251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22547"
                           xFract="0.31878004"
                           y3="5.09628"
                           yFract="0.56813196"
                           z3="5.87341"
                           zFract="0.25045386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5180"
                           xFract="0.31893455"
                           y3="7.34344"
                           yFract="0.81864476"
                           z3="5.95463"
                           zFract="0.24680073"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7878"
                           xFract="0.14546402"
                           y3="5.71475"
                           yFract="0.63707883"
                           z3="8.09547"
                           zFract="0.35833858"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0930"
                           xFract="0.14573154"
                           y3="7.98193"
                           yFract="0.88982346"
                           z3="8.03127"
                           zFract="0.34775896"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39764"
                           xFract="0.39501029"
                           y3="5.76396"
                           yFract="0.64256475"
                           z3="8.13636"
                           zFract="0.35265361"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67416"
                           xFract="0.39436243"
                           y3="7.9977"
                           yFract="0.8915815"
                           z3="8.18566"
                           zFract="0.34756408"/>
                     <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="6.23498"
                           xFract="0.5691001"
                           y3="0.60509"
                           yFract="0.06745527"
                           z3="5.71466"
                           zFract="0.2504422"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51439"
                           xFract="0.56715285"
                           y3="2.86726"
                           yFract="0.31964139"
                           z3="5.81348"
                           zFract="0.2476317"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82019"
                           xFract="0.81866337"
                           y3="0.61112"
                           yFract="0.0681275"
                           z3="5.87497"
                           zFract="0.25053103"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11278"
                           xFract="0.81891697"
                           y3="2.8566"
                           yFract="0.31845302"
                           z3="5.95261"
                           zFract="0.24671174"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38241"
                           xFract="0.64350363"
                           y3="1.2626"
                           yFract="0.14075432"
                           z3="7.98074"
                           zFract="0.35287791"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68998"
                           xFract="0.64501479"
                           y3="3.51151"
                           yFract="0.39146221"
                           z3="8.01773"
                           zFract="0.34709304"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97777"
                           xFract="0.89428015"
                           y3="1.26445"
                           yFract="0.14096055"
                           z3="8.13338"
                           zFract="0.35258279"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27171"
                           xFract="0.89460706"
                           y3="3.51096"
                           yFract="0.3914009"
                           z3="8.17831"
                           zFract="0.34721562"/>
                     <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="8.8092"
                           xFract="0.56866726"
                           y3="5.0939"
                           yFract="0.56786663"
                           z3="6.03958"
                           zFract="0.2508373"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10135"
                           xFract="0.56851738"
                           y3="7.34588"
                           yFract="0.81891677"
                           z3="6.11508"
                           zFract="0.24690752"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39236"
                           xFract="0.81841775"
                           y3="5.09299"
                           yFract="0.56776519"
                           z3="6.19834"
                           zFract="0.25087055"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68593"
                           xFract="0.81835071"
                           y3="7.34595"
                           yFract="0.81892458"
                           z3="6.26923"
                           zFract="0.24671768"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96789"
                           xFract="0.64424696"
                           y3="5.74983"
                           yFract="0.64098954"
                           z3="8.2943"
                           zFract="0.35270753"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26341"
                           xFract="0.64459443"
                           y3="7.99872"
                           yFract="0.89169521"
                           z3="8.34174"
                           zFract="0.34745018"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53925"
                           xFract="0.89203439"
                           y3="5.76373"
                           yFract="0.64253911"
                           z3="8.44702"
                           zFract="0.35246531"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84577"
                           xFract="0.89501115"
                           y3="7.98442"
                           yFract="0.89010105"
                           z3="8.50646"
                           zFract="0.34778911"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.4435"
                           xFract="0.22315372"
                           y3="1.97566"
                           yFract="0.22024606"
                           z3="8.57277"
                           zFract="0.39096676"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.06599"
                           xFract="0.47736351"
                           y3="1.96291"
                           yFract="0.21882469"
                           z3="8.72623"
                           zFract="0.39065641"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.05723"
                           xFract="0.22044444"
                           y3="6.57424"
                           yFract="0.73289455"
                           z3="8.86388"
                           zFract="0.3894704"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.62012"
                           xFract="0.47302176"
                           y3="6.48714"
                           yFract="0.72318466"
                           z3="9.0848"
                           zFract="0.3926369"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.63084"
                           xFract="0.72284239"
                           y3="2.00705"
                           yFract="0.22374541"
                           z3="8.92052"
                           zFract="0.39234248"/>
                     <atom elementType="H"
                           id="a70"
                           x3="11.21801"
                           xFract="0.9730538"
                           y3="2.00482"
                           yFract="0.22349681"
                           z3="9.08174"
                           zFract="0.39248235"/>
                     <atom elementType="H"
                           id="a71"
                           x3="11.20926"
                           xFract="0.72316372"
                           y3="6.48959"
                           yFract="0.72345779"
                           z3="9.24005"
                           zFract="0.39248179"/>
                     <atom elementType="H"
                           id="a72"
                           x3="13.77857"
                           xFract="0.9680203"
                           y3="6.5527"
                           yFract="0.73049328"
                           z3="9.35017"
                           zFract="0.39015473"/>
                     <atom elementType="I"
                           id="a73"
                           x3="4.81314"
                           xFract="0.22669993"
                           y3="4.29597"
                           yFract="0.47891361"
                           z3="10.4834"
                           zFract="0.4732249"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <scalar units="unit:dalton">4193.848469999995</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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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.31967818"
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                           y3="0.60324"
                           yFract="0.06724904"
                           z3="5.55565"
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                           yFract="0.31904609"
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                           z3="7.66152"
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                           yFract="0.39261157"
                           z3="7.78789"
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                           z3="7.80134"
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                           z3="7.97931"
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                           z3="1.74864"
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                     <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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <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="1.05765"
                           xFract="0.06828385"
                           y3="0.61143"
                           yFract="0.06816206"
                           z3="5.4056"
                           zFract="0.25079881"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36553"
                           xFract="0.06931132"
                           y3="2.86959"
                           yFract="0.31990114"
                           z3="5.50653"
                           zFract="0.24801234"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63983"
                           xFract="0.31835387"
                           y3="0.60306"
                           yFract="0.06722897"
                           z3="5.55468"
                           zFract="0.25039094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93897"
                           xFract="0.31836268"
                           y3="2.86435"
                           yFract="0.31931699"
                           z3="5.66904"
                           zFract="0.24825768"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20945"
                           xFract="0.14387113"
                           y3="1.25523"
                           yFract="0.13993271"
                           z3="7.65377"
                           zFract="0.35240035"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51033"
                           xFract="0.14346339"
                           y3="3.52705"
                           yFract="0.39319461"
                           z3="7.80295"
                           zFract="0.35188623"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80456"
                           xFract="0.39648156"
                           y3="1.22362"
                           yFract="0.13640884"
                           z3="7.79038"
                           zFract="0.35140603"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08532"
                           xFract="0.39204819"
                           y3="3.53291"
                           yFract="0.39384788"
                           z3="8.00217"
                           zFract="0.35383942"/>
                     <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="3.63529"
                           xFract="0.0686253"
                           y3="5.09225"
                           yFract="0.56768269"
                           z3="5.73443"
                           zFract="0.25138173"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92651"
                           xFract="0.06988874"
                           y3="7.31716"
                           yFract="0.81571508"
                           z3="5.82594"
                           zFract="0.24825472"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22066"
                           xFract="0.31864105"
                           y3="5.09041"
                           yFract="0.56747757"
                           z3="5.89416"
                           zFract="0.25145589"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5162"
                           xFract="0.31874001"
                           y3="7.34381"
                           yFract="0.81868601"
                           z3="5.95604"
                           zFract="0.24687179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78431"
                           xFract="0.14556147"
                           y3="5.70692"
                           yFract="0.63620594"
                           z3="8.12913"
                           zFract="0.35994878"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09106"
                           xFract="0.14297347"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.00623"
                           zFract="0.34650663"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40682"
                           xFract="0.3963286"
                           y3="5.7562"
                           yFract="0.64169966"
                           z3="8.12195"
                           zFract="0.35196066"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67456"
                           xFract="0.39427282"
                           y3="8.00001"
                           yFract="0.89183901"
                           z3="8.18836"
                           zFract="0.34768637"/>
                     <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="6.23626"
                           xFract="0.56924938"
                           y3="0.60463"
                           yFract="0.06740399"
                           z3="5.71288"
                           zFract="0.25035535"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5037"
                           xFract="0.56591182"
                           y3="2.8710"
                           yFract="0.32005833"
                           z3="5.82867"
                           zFract="0.2483725"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82025"
                           xFract="0.81881799"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.87958"
                           zFract="0.25075269"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11108"
                           xFract="0.81876597"
                           y3="2.85636"
                           yFract="0.31842626"
                           z3="5.95406"
                           zFract="0.24678541"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40528"
                           xFract="0.64639571"
                           y3="1.25033"
                           yFract="0.13938646"
                           z3="7.96726"
                           zFract="0.35219683"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68757"
                           xFract="0.64470353"
                           y3="3.51292"
                           yFract="0.3916194"
                           z3="8.01869"
                           zFract="0.3471429"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97761"
                           xFract="0.89459621"
                           y3="1.25848"
                           yFract="0.14029502"
                           z3="8.12886"
                           zFract="0.35238011"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27347"
                           xFract="0.89467334"
                           y3="3.51283"
                           yFract="0.39160937"
                           z3="8.17966"
                           zFract="0.34727107"/>
                     <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="8.81027"
                           xFract="0.56878235"
                           y3="5.09369"
                           yFract="0.56784322"
                           z3="6.04103"
                           zFract="0.25090293"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10082"
                           xFract="0.56852168"
                           y3="7.34488"
                           yFract="0.81880529"
                           z3="6.11941"
                           zFract="0.24711488"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39049"
                           xFract="0.81821144"
                           y3="5.09345"
                           yFract="0.56781647"
                           z3="6.1988"
                           zFract="0.25089686"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68531"
                           xFract="0.81825468"
                           y3="7.3466"
                           yFract="0.81899704"
                           z3="6.2708"
                           zFract="0.24679241"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96839"
                           xFract="0.64440025"
                           y3="5.74794"
                           yFract="0.64077884"
                           z3="8.29369"
                           zFract="0.35268048"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26139"
                           xFract="0.64433753"
                           y3="7.99983"
                           yFract="0.89181895"
                           z3="8.34447"
                           zFract="0.34758287"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53306"
                           xFract="0.89183253"
                           y3="5.75659"
                           yFract="0.64174314"
                           z3="8.43249"
                           zFract="0.35181001"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84982"
                           xFract="0.89357844"
                           y3="8.01727"
                           yFract="0.89376315"
                           z3="8.48889"
                           zFract="0.34689414"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.44566"
                           xFract="0.22456754"
                           y3="1.95396"
                           yFract="0.21782695"
                           z3="8.57226"
                           zFract="0.39097273"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.06482"
                           xFract="0.47884638"
                           y3="1.93417"
                           yFract="0.21562076"
                           z3="8.72276"
                           zFract="0.39054417"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.07402"
                           xFract="0.22064806"
                           y3="6.5998"
                           yFract="0.73574397"
                           z3="8.86567"
                           zFract="0.38946366"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.6244"
                           xFract="0.47348657"
                           y3="6.48622"
                           yFract="0.7230821"
                           z3="9.09428"
                           zFract="0.39307306"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.62956"
                           xFract="0.72273199"
                           y3="2.00681"
                           yFract="0.22371865"
                           z3="8.9218"
                           zFract="0.39240692"/>
                     <atom elementType="H"
                           id="a70"
                           x3="11.21845"
                           xFract="0.97314742"
                           y3="2.0039"
                           yFract="0.22339425"
                           z3="9.08272"
                           zFract="0.39252882"/>
                     <atom elementType="H"
                           id="a71"
                           x3="11.20486"
                           xFract="0.72272396"
                           y3="6.48985"
                           yFract="0.72348677"
                           z3="9.24881"
                           zFract="0.39290708"/>
                     <atom elementType="H"
                           id="a72"
                           x3="13.76129"
                           xFract="0.96512603"
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <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="1.05578"
                           xFract="0.06770549"
                           y3="0.61859"
                           yFract="0.06896025"
                           z3="5.3915"
                           zFract="0.25012744"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3750"
                           xFract="0.07016732"
                           y3="2.87066"
                           yFract="0.32002042"
                           z3="5.51964"
                           zFract="0.24860136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63858"
                           xFract="0.31807922"
                           y3="0.60583"
                           yFract="0.06753777"
                           z3="5.55223"
                           zFract="0.2502744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93715"
                           xFract="0.31800683"
                           y3="2.86759"
                           yFract="0.31967818"
                           z3="5.69669"
                           zFract="0.2495612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20657"
                           xFract="0.14318514"
                           y3="1.26257"
                           yFract="0.14075097"
                           z3="7.6417"
                           zFract="0.35182731"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49174"
                           xFract="0.14250048"
                           y3="3.51203"
                           yFract="0.39152018"
                           z3="7.81541"
                           zFract="0.35255245"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80462"
                           xFract="0.39639963"
                           y3="1.2252"
                           yFract="0.13658497"
                           z3="7.76988"
                           zFract="0.35043665"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10919"
                           xFract="0.39566444"
                           y3="3.50934"
                           yFract="0.3912203"
                           z3="8.01345"
                           zFract="0.35434176"/>
                     <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="3.63979"
                           xFract="0.06931962"
                           y3="5.08758"
                           yFract="0.56716208"
                           z3="5.76529"
                           zFract="0.25283158"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92574"
                           xFract="0.07046125"
                           y3="7.30551"
                           yFract="0.81441634"
                           z3="5.82951"
                           zFract="0.24844472"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21075"
                           xFract="0.31808293"
                           y3="5.08321"
                           yFract="0.56667492"
                           z3="5.92991"
                           zFract="0.25318211"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51426"
                           xFract="0.31882181"
                           y3="7.33896"
                           yFract="0.81814533"
                           z3="5.95621"
                           zFract="0.2468935"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78337"
                           xFract="0.1414968"
                           y3="5.77848"
                           yFract="0.64418343"
                           z3="8.1197"
                           zFract="0.35938736"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0881"
                           xFract="0.14169722"
                           y3="8.04605"
                           yFract="0.89697154"
                           z3="7.9807"
                           zFract="0.34528166"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40471"
                           xFract="0.39532998"
                           y3="5.77051"
                           yFract="0.64329494"
                           z3="8.10872"
                           zFract="0.35131906"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6729"
                           xFract="0.3946027"
                           y3="7.99118"
                           yFract="0.89085465"
                           z3="8.1890"
                           zFract="0.34773609"/>
                     <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="6.23614"
                           xFract="0.56911506"
                           y3="0.60684"
                           yFract="0.06765036"
                           z3="5.71033"
                           zFract="0.25023177"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49149"
                           xFract="0.56468435"
                           y3="2.87185"
                           yFract="0.32015308"
                           z3="5.84414"
                           zFract="0.24913572"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82295"
                           xFract="0.81879911"
                           y3="0.61348"
                           yFract="0.06839059"
                           z3="5.86899"
                           zFract="0.25023717"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10944"
                           xFract="0.8186713"
                           y3="2.85521"
                           yFract="0.31829806"
                           z3="5.95784"
                           zFract="0.24697029"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41379"
                           xFract="0.64711393"
                           y3="1.25221"
                           yFract="0.13959604"
                           z3="7.95074"
                           zFract="0.35139023"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68874"
                           xFract="0.64486605"
                           y3="3.51203"
                           yFract="0.39152018"
                           z3="8.01982"
                           zFract="0.34719429"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97669"
                           xFract="0.89347162"
                           y3="1.27713"
                           yFract="0.14237412"
                           z3="8.13065"
                           zFract="0.35243601"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27238"
                           xFract="0.89464295"
                           y3="3.51148"
                           yFract="0.39145887"
                           z3="8.18066"
                           zFract="0.34732362"/>
                     <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="8.8110"
                           xFract="0.56886791"
                           y3="5.09342"
                           yFract="0.56781312"
                           z3="6.03783"
                           zFract="0.25075039"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09969"
                           xFract="0.56852795"
                           y3="7.3428"
                           yFract="0.81857342"
                           z3="6.1260"
                           zFract="0.24743233"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38864"
                           xFract="0.81800096"
                           y3="5.09402"
                           yFract="0.56788001"
                           z3="6.19551"
                           zFract="0.25074613"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68538"
                           xFract="0.81851634"
                           y3="7.34201"
                           yFract="0.81848535"
                           z3="6.27311"
                           zFract="0.24690879"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96791"
                           xFract="0.64410674"
                           y3="5.75239"
                           yFract="0.64127493"
                           z3="8.29869"
                           zFract="0.35291019"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26254"
                           xFract="0.64485407"
                           y3="7.99253"
                           yFract="0.89100515"
                           z3="8.34472"
                           zFract="0.34760353"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53484"
                           xFract="0.89151481"
                           y3="5.76541"
                           yFract="0.64272639"
                           z3="8.42205"
                           zFract="0.35129791"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85536"
                           xFract="0.89341983"
                           y3="8.02977"
                           yFract="0.89515665"
                           z3="8.46591"
                           zFract="0.34577378"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.44986"
                           xFract="0.22701041"
                           y3="1.91728"
                           yFract="0.21373787"
                           z3="8.56885"
                           zFract="0.39086109"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.06217"
                           xFract="0.48125349"
                           y3="1.88621"
                           yFract="0.2102742"
                           z3="8.71593"
                           zFract="0.39030989"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.09988"
                           xFract="0.22141079"
                           y3="6.63108"
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                     <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 a44" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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 a57" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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="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 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <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="1.05465"
                           xFract="0.06707649"
                           y3="0.62795"
                           yFract="0.0700037"
                           z3="5.37365"
                           zFract="0.24927345"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37404"
                           xFract="0.06985017"
                           y3="2.8747"
                           yFract="0.3204708"
                           z3="5.51232"
                           zFract="0.24825224"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63667"
                           xFract="0.31825054"
                           y3="0.59942"
                           yFract="0.06682318"
                           z3="5.54749"
                           zFract="0.25006713"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93656"
                           xFract="0.31801921"
                           y3="2.86634"
                           yFract="0.31953883"
                           z3="5.68969"
                           zFract="0.24923495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21162"
                           xFract="0.14378936"
                           y3="1.26048"
                           yFract="0.14051798"
                           z3="7.63428"
                           zFract="0.35146638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50696"
                           xFract="0.14357189"
                           y3="3.51923"
                           yFract="0.39232284"
                           z3="7.83356"
                           zFract="0.35335227"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80601"
                           xFract="0.39709596"
                           y3="1.21508"
                           yFract="0.1354568"
                           z3="7.75523"
                           zFract="0.3497588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10242"
                           xFract="0.39503778"
                           y3="3.50884"
                           yFract="0.39116456"
                           z3="8.01397"
                           zFract="0.35438665"/>
                     <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="3.63668"
                           xFract="0.0691145"
                           y3="5.08586"
                           yFract="0.56697034"
                           z3="5.76467"
                           zFract="0.2528142"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92735"
                           xFract="0.07064631"
                           y3="7.30498"
                           yFract="0.81435725"
                           z3="5.80478"
                           zFract="0.24727495"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21162"
                           xFract="0.31820035"
                           y3="5.08261"
                           yFract="0.56660803"
                           z3="5.93174"
                           zFract="0.25326689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51603"
                           xFract="0.31900123"
                           y3="7.33881"
                           yFract="0.81812861"
                           z3="5.94675"
                           zFract="0.24644261"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78717"
                           xFract="0.14076572"
                           y3="5.79826"
                           yFract="0.6463885"
                           z3="8.10865"
                           zFract="0.35882236"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09513"
                           xFract="0.1422796"
                           y3="8.0478"
                           yFract="0.89716663"
                           z3="7.97538"
                           zFract="0.34500762"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40593"
                           xFract="0.39498701"
                           y3="5.77881"
                           yFract="0.64422022"
                           z3="8.11485"
                           zFract="0.3515907"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67154"
                           xFract="0.39422024"
                           y3="7.9957"
                           yFract="0.89135854"
                           z3="8.18707"
                           zFract="0.34764146"/>
                     <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="6.23671"
                           xFract="0.56948779"
                           y3="0.60112"
                           yFract="0.0670127"
                           z3="5.70486"
                           zFract="0.24998177"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49592"
                           xFract="0.56501317"
                           y3="2.87364"
                           yFract="0.32035263"
                           z3="5.83338"
                           zFract="0.24861262"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82676"
                           xFract="0.81885254"
                           y3="0.61915"
                           yFract="0.06902268"
                           z3="5.85193"
                           zFract="0.24941233"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10933"
                           xFract="0.81830915"
                           y3="2.86154"
                           yFract="0.31900373"
                           z3="5.95357"
                           zFract="0.24675871"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40776"
                           xFract="0.64677482"
                           y3="1.24782"
                           yFract="0.13910665"
                           z3="7.94249"
                           zFract="0.35102597"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69652"
                           xFract="0.64477403"
                           y3="3.52723"
                           yFract="0.39321467"
                           z3="8.02115"
                           zFract="0.34720916"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97719"
                           xFract="0.89316233"
                           y3="1.28357"
                           yFract="0.14309205"
                           z3="8.12568"
                           zFract="0.35218948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26666"
                           xFract="0.89330648"
                           y3="3.52559"
                           yFract="0.39303185"
                           z3="8.17992"
                           zFract="0.34728167"/>
                     <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="8.80812"
                           xFract="0.56879776"
                           y3="5.08967"
                           yFract="0.56739508"
                           z3="6.0369"
                           zFract="0.25072112"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0989"
                           xFract="0.56828888"
                           y3="7.34573"
                           yFract="0.81890005"
                           z3="6.12278"
                           zFract="0.24727789"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39028"
                           xFract="0.81840271"
                           y3="5.08964"
                           yFract="0.56739173"
                           z3="6.19581"
                           zFract="0.25076285"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68396"
                           xFract="0.81841017"
                           y3="7.34145"
                           yFract="0.81842292"
                           z3="6.2641"
                           zFract="0.246489"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96744"
                           xFract="0.6443534"
                           y3="5.74713"
                           yFract="0.64068854"
                           z3="8.30032"
                           zFract="0.35299718"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26404"
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                           y3="7.99597"
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <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>
                  </crystal>
                  <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="1.05452"
                           xFract="0.06714"
                           y3="0.62658"
                           yFract="0.06985097"
                           z3="5.37664"
                           zFract="0.24941709"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37412"
                           xFract="0.0698418"
                           y3="2.87499"
                           yFract="0.32050313"
                           z3="5.51407"
                           zFract="0.24833404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63535"
                           xFract="0.31810573"
                           y3="0.59973"
                           yFract="0.06685774"
                           z3="5.54486"
                           zFract="0.24994642"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93635"
                           xFract="0.31809165"
                           y3="2.86467"
                           yFract="0.31935266"
                           z3="5.68626"
                           zFract="0.24907662"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20798"
                           xFract="0.1432076"
                           y3="1.26462"
                           yFract="0.14097951"
                           z3="7.63221"
                           zFract="0.35137237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50868"
                           xFract="0.14375814"
                           y3="3.51887"
                           yFract="0.3922827"
                           z3="7.8363"
                           zFract="0.3534771"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80497"
                           xFract="0.39700376"
                           y3="1.21493"
                           yFract="0.13544008"
                           z3="7.75348"
                           zFract="0.34967954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10204"
                           xFract="0.39502548"
                           y3="3.5084"
                           yFract="0.39111551"
                           z3="8.01119"
                           zFract="0.3542574"/>
                     <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="3.63571"
                           xFract="0.06897631"
                           y3="5.08666"
                           yFract="0.56705952"
                           z3="5.76245"
                           zFract="0.25271099"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92743"
                           xFract="0.07044747"
                           y3="7.3087"
                           yFract="0.81477196"
                           z3="5.80621"
                           zFract="0.24733593"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21287"
                           xFract="0.31827065"
                           y3="5.08352"
                           yFract="0.56670947"
                           z3="5.9278"
                           zFract="0.25307599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51596"
                           xFract="0.31897836"
                           y3="7.3391"
                           yFract="0.81816094"
                           z3="5.94713"
                           zFract="0.24646024"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78638"
                           xFract="0.14083706"
                           y3="5.7956"
                           yFract="0.64609197"
                           z3="8.10917"
                           zFract="0.3588536"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09404"
                           xFract="0.1418416"
                           y3="8.05379"
                           yFract="0.89783439"
                           z3="7.96866"
                           zFract="0.34468391"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40491"
                           xFract="0.39496004"
                           y3="5.77752"
                           yFract="0.64407641"
                           z3="8.11675"
                           zFract="0.35168539"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67273"
                           xFract="0.39448631"
                           y3="7.99298"
                           yFract="0.89105531"
                           z3="8.18707"
                           zFract="0.34764257"/>
                     <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="6.23774"
                           xFract="0.5695918"
                           y3="0.60104"
                           yFract="0.06700378"
                           z3="5.70209"
                           zFract="0.24984833"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49663"
                           xFract="0.56511346"
                           y3="2.87307"
                           yFract="0.32028909"
                           z3="5.83322"
                           zFract="0.24860397"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82615"
                           xFract="0.81887021"
                           y3="0.61777"
                           yFract="0.06886884"
                           z3="5.85459"
                           zFract="0.24954181"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10967"
                           xFract="0.81826261"
                           y3="2.86297"
                           yFract="0.31916314"
                           z3="5.95323"
                           zFract="0.24673931"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41442"
                           xFract="0.64726645"
                           y3="1.25056"
                           yFract="0.1394121"
                           z3="7.94047"
                           zFract="0.35090694"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69236"
                           xFract="0.64458848"
                           y3="3.52333"
                           yFract="0.3927799"
                           z3="8.02251"
                           zFract="0.3472918"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97704"
                           xFract="0.89310785"
                           y3="1.28429"
                           yFract="0.14317231"
                           z3="8.12398"
                           zFract="0.35210856"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27169"
                           xFract="0.89399317"
                           y3="3.52198"
                           yFract="0.39262941"
                           z3="8.18163"
                           zFract="0.34735381"/>
                     <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"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.18">
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                     <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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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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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"
                           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"
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                           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="1.05401"
                           xFract="0.06699241"
                           y3="0.62835"
                           yFract="0.07004829"
                           z3="5.37612"
                           zFract="0.24939108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37495"
                           xFract="0.06983541"
                           y3="2.87655"
                           yFract="0.32067704"
                           z3="5.51676"
                           zFract="0.24845587"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63353"
                           xFract="0.31795257"
                           y3="0.59932"
                           yFract="0.06681204"
                           z3="5.54176"
                           zFract="0.24980619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93579"
                           xFract="0.31814358"
                           y3="2.86276"
                           yFract="0.31913973"
                           z3="5.68243"
                           zFract="0.24890084"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20835"
                           xFract="0.14298625"
                           y3="1.26925"
                           yFract="0.14149566"
                           z3="7.62665"
                           zFract="0.35110142"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51129"
                           xFract="0.14412594"
                           y3="3.51679"
                           yFract="0.39205083"
                           z3="7.84176"
                           zFract="0.35373048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80579"
                           xFract="0.3971791"
                           y3="1.2132"
                           yFract="0.13524722"
                           z3="7.74653"
                           zFract="0.34935237"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10241"
                           xFract="0.39530114"
                           y3="3.50408"
                           yFract="0.39063392"
                           z3="8.0052"
                           zFract="0.35398112"/>
                     <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="3.6357"
                           xFract="0.06892648"
                           y3="5.08754"
                           yFract="0.56715762"
                           z3="5.7609"
                           zFract="0.25263647"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92742"
                           xFract="0.07025048"
                           y3="7.31223"
                           yFract="0.81516548"
                           z3="5.80632"
                           zFract="0.24733525"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21324"
                           xFract="0.31822922"
                           y3="5.08491"
                           yFract="0.56686443"
                           z3="5.92306"
                           zFract="0.25284911"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5159"
                           xFract="0.3189709"
                           y3="7.33913"
                           yFract="0.81816429"
                           z3="5.94765"
                           zFract="0.24648489"/>
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                           id="a29"
                           x3="4.78753"
                           xFract="0.1408094"
                           y3="5.7981"
                           yFract="0.64637067"
                           z3="8.10996"
                           zFract="0.35888335"/>
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                           id="a30"
                           x3="6.09282"
                           xFract="0.14178586"
                           y3="8.05267"
                           yFract="0.89770954"
                           z3="7.96316"
                           zFract="0.34442998"/>
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                           x3="7.39882"
                           xFract="0.39438191"
                           y3="5.77733"
                           yFract="0.64405523"
                           z3="8.12014"
                           zFract="0.35186311"/>
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                           id="a32"
                           x3="8.67265"
                           xFract="0.39454521"
                           y3="7.99178"
                           yFract="0.89092154"
                           z3="8.18553"
                           zFract="0.3475722"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           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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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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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="6.23904"
                           xFract="0.56976244"
                           y3="0.60023"
                           yFract="0.06691348"
                           z3="5.69883"
                           zFract="0.24969223"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49706"
                           xFract="0.56515002"
                           y3="2.87316"
                           yFract="0.32029912"
                           z3="5.83282"
                           zFract="0.24858372"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82623"
                           xFract="0.81886517"
                           y3="0.6180"
                           yFract="0.06889448"
                           z3="5.85472"
                           zFract="0.24954733"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11021"
                           xFract="0.81813489"
                           y3="2.86621"
                           yFract="0.31952434"
                           z3="5.9538"
                           zFract="0.24675921"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41515"
                           xFract="0.64716098"
                           y3="1.25373"
                           yFract="0.13976549"
                           z3="7.93492"
                           zFract="0.35063786"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68825"
                           xFract="0.64418952"
                           y3="3.52336"
                           yFract="0.39278325"
                           z3="8.02258"
                           zFract="0.34730691"/>
                     <atom elementType="Cu"
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                           x3="9.97763"
                           xFract="0.89296775"
                           y3="1.28784"
                           yFract="0.14356807"
                           z3="8.12039"
                           zFract="0.35193166"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27803"
                           xFract="0.89455882"
                           y3="3.52283"
                           yFract="0.39272416"
                           z3="8.18295"
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                     <atom elementType="Cu"
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                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
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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"
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                           x3="12.9458"
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
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                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.20">
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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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           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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                           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"/>
                     <atom elementType="Cu"
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                           x3="1.05364"
                           xFract="0.06686557"
                           y3="0.62999"
                           yFract="0.07023112"
                           z3="5.37618"
                           zFract="0.24939224"/>
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                           x3="2.3765"
                           xFract="0.06983752"
                           y3="2.87921"
                           yFract="0.32097357"
                           z3="5.51835"
                           zFract="0.24852192"/>
                     <atom elementType="Cu"
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                           x3="3.63342"
                           xFract="0.31795193"
                           y3="0.59914"
                           yFract="0.06679197"
                           z3="5.5403"
                           zFract="0.24973797"/>
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                           x3="4.93534"
                           xFract="0.31809064"
                           y3="2.86293"
                           yFract="0.31915868"
                           z3="5.68226"
                           zFract="0.24889384"/>
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                           x3="2.20932"
                           xFract="0.14320274"
                           y3="1.26704"
                           yFract="0.14124929"
                           z3="7.62066"
                           zFract="0.35081988"/>
                     <atom elementType="Cu"
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                           x3="3.51135"
                           xFract="0.14431333"
                           y3="3.51352"
                           yFract="0.39168629"
                           z3="7.84322"
                           zFract="0.3538046"/>
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                           id="a15"
                           x3="4.80651"
                           xFract="0.3973853"
                           y3="1.21074"
                           yFract="0.13497298"
                           z3="7.73876"
                           zFract="0.34898805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1032"
                           xFract="0.3956013"
                           y3="3.50005"
                           yFract="0.39018466"
                           z3="7.9989"
                           zFract="0.35368853"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
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                           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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                           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="0.0691145"
                           y3="5.08774"
                           yFract="0.56717992"
                           z3="5.76284"
                           zFract="0.25272166"/>
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                           id="a26"
                           x3="4.92742"
                           xFract="0.07025048"
                           y3="7.31223"
                           yFract="0.81516548"
                           z3="5.80743"
                           zFract="0.24738759"/>
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                           x3="6.21157"
                           xFract="0.31804614"
                           y3="5.0853"
                           yFract="0.56690791"
                           z3="5.92123"
                           zFract="0.252767"/>
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                           id="a28"
                           x3="7.51546"
                           xFract="0.31891393"
                           y3="7.33939"
                           yFract="0.81819327"
                           z3="5.94876"
                           zFract="0.24653806"/>
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                           xFract="0.14096945"
                           y3="5.79668"
                           yFract="0.64621236"
                           z3="8.11239"
                           zFract="0.35899787"/>
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                           xFract="0.14176077"
                           y3="8.05253"
                           yFract="0.89769393"
                           z3="7.96251"
                           zFract="0.34440055"/>
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                           x3="7.3952"
                           xFract="0.39406863"
                           y3="5.77667"
                           yFract="0.64398165"
                           z3="8.12262"
                           zFract="0.35199159"/>
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                           xFract="0.3944418"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.18406"
                           zFract="0.3475109"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           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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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           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"
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                           x3="6.23921"
                           xFract="0.56979609"
                           y3="0.59992"
                           yFract="0.06687892"
                           z3="5.69742"
                           zFract="0.24962577"/>
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                           x3="7.49619"
                           xFract="0.56500096"
                           y3="2.87433"
                           yFract="0.32042955"
                           z3="5.83258"
                           zFract="0.24857296"/>
                     <atom elementType="Cu"
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                           x3="8.82663"
                           xFract="0.81879721"
                           y3="0.61992"
                           yFract="0.06910852"
                           z3="5.85451"
                           zFract="0.24953307"/>
                     <atom elementType="Cu"
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                           x3="10.11096"
                           xFract="0.81807245"
                           y3="2.86864"
                           yFract="0.31979523"
                           z3="5.95571"
                           zFract="0.24684305"/>
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                           id="a45"
                           x3="7.41411"
                           xFract="0.64714042"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
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                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
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                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           zFract="0.15000422"/>
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                           yFract="0.49343384"
                           z3="3.80624"
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                           xFract="0.06683466"
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                           yFract="0.07027571"
                           z3="5.37625"
                           zFract="0.24939513"/>
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                           z3="5.51855"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="7.31188"
                           yFract="0.81512646"
                           z3="5.80759"
                           zFract="0.2473956"/>
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                           zFract="0.25275952"/>
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                           xFract="0.31889276"
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.22">
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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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                           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"
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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="1.05349"
                           xFract="0.06681775"
                           y3="0.63059"
                           yFract="0.07029801"
                           z3="5.37485"
                           zFract="0.24932896"/>
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                           x3="2.37759"
                           xFract="0.06982738"
                           y3="2.88129"
                           yFract="0.32120545"
                           z3="5.5176"
                           zFract="0.24847994"/>
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                           x3="3.63374"
                           xFract="0.31798287"
                           y3="0.59914"
                           yFract="0.06679197"
                           z3="5.5378"
                           zFract="0.24961917"/>
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                           x3="4.93512"
                           xFract="0.31802329"
                           y3="2.86376"
                           yFract="0.31925121"
                           z3="5.68253"
                           zFract="0.24890582"/>
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                           x3="2.2091"
                           xFract="0.14332197"
                           y3="1.26451"
                           yFract="0.14096724"
                           z3="7.61858"
                           zFract="0.35072667"/>
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                           xFract="0.14442672"
                           y3="3.50972"
                           yFract="0.39126266"
                           z3="7.84317"
                           zFract="0.35381151"/>
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                           x3="4.80689"
                           xFract="0.39758252"
                           y3="1.20785"
                           yFract="0.1346508"
                           z3="7.73325"
                           zFract="0.34873199"/>
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                           x3="6.10332"
                           xFract="0.39576394"
                           y3="3.49733"
                           yFract="0.38988143"
                           z3="7.9952"
                           zFract="0.35351828"/>
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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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                           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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                           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"
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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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                           y3="5.08814"
                           yFract="0.56722451"
                           z3="5.76629"
                           zFract="0.25288118"/>
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                           xFract="0.0703427"
                           y3="7.3109"
                           yFract="0.81501721"
                           z3="5.80733"
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                           x3="6.21118"
                           xFract="0.31799067"
                           y3="5.08562"
                           yFract="0.56694358"
                           z3="5.92238"
                           zFract="0.25282181"/>
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                           xFract="0.31880813"
                           y3="7.33945"
                           yFract="0.81819996"
                           z3="5.94841"
                           zFract="0.24652451"/>
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                           xFract="0.14117899"
                           y3="5.79369"
                           yFract="0.64587904"
                           z3="8.11391"
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                           xFract="0.14168262"
                           y3="8.05298"
                           yFract="0.8977441"
                           z3="7.96528"
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                           x3="7.39337"
                           xFract="0.39388341"
                           y3="5.77682"
                           yFract="0.64399838"
                           z3="8.12477"
                           zFract="0.35209799"/>
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                           x3="8.66976"
                           xFract="0.39447521"
                           y3="7.98801"
                           yFract="0.89050126"
                           z3="8.1831"
                           zFract="0.34747226"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
                           y3="2.18366"
                           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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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
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                           zFract="0.15000403"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <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="1.05348"
                           xFract="0.06681457"
                           y3="0.63063"
                           yFract="0.07030247"
                           z3="5.37459"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37769"
                           xFract="0.06982483"
                           y3="2.88151"
                           yFract="0.32122998"
                           z3="5.51743"
                           zFract="0.24847127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63377"
                           xFract="0.31798521"
                           y3="0.59915"
                           yFract="0.06679308"
                           z3="5.53741"
                           zFract="0.24960068"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9351"
                           xFract="0.3180158"
                           y3="2.86386"
                           yFract="0.31926236"
                           z3="5.68254"
                           zFract="0.24890618"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20904"
                           xFract="0.14332672"
                           y3="1.26432"
                           yFract="0.14094606"
                           z3="7.61853"
                           zFract="0.3507248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51016"
                           xFract="0.14443875"
                           y3="3.50919"
                           yFract="0.39120358"
                           z3="7.84313"
                           zFract="0.35381102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80694"
                           xFract="0.39760734"
                           y3="1.20749"
                           yFract="0.13461067"
                           z3="7.73268"
                           zFract="0.34870557"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10331"
                           xFract="0.3957813"
                           y3="3.4970"
                           yFract="0.38984464"
                           z3="7.99485"
                           zFract="0.35350235"/>
                     <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="3.63864"
                           xFract="0.06917291"
                           y3="5.08822"
                           yFract="0.56723343"
                           z3="5.76676"
                           zFract="0.25290314"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92764"
                           xFract="0.07035504"
                           y3="7.31073"
                           yFract="0.81499826"
                           z3="5.80728"
                           zFract="0.24738238"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21123"
                           xFract="0.31799161"
                           y3="5.08569"
                           yFract="0.56695139"
                           z3="5.92263"
                           zFract="0.25283334"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51423"
                           xFract="0.31879281"
                           y3="7.33943"
                           yFract="0.81819773"
                           z3="5.9483"
                           zFract="0.24651985"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78887"
                           xFract="0.14120437"
                           y3="5.79332"
                           yFract="0.64583779"
                           z3="8.11405"
                           zFract="0.35908031"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09181"
                           xFract="0.14167324"
                           y3="8.05294"
                           yFract="0.89773964"
                           z3="7.96578"
                           zFract="0.34455598"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39312"
                           xFract="0.39385535"
                           y3="5.77689"
                           yFract="0.64400618"
                           z3="8.12504"
                           zFract="0.35211133"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66972"
                           xFract="0.39448911"
                           y3="7.98769"
                           yFract="0.89046558"
                           z3="8.18299"
                           zFract="0.34746772"/>
                     <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="6.23952"
                           xFract="0.5698355"
                           y3="0.59975"
                           yFract="0.06685997"
                           z3="5.69449"
                           zFract="0.24948701"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4958"
                           xFract="0.56486941"
                           y3="2.87602"
                           yFract="0.32061795"
                           z3="5.83002"
                           zFract="0.24845056"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82773"
                           xFract="0.81878637"
                           y3="0.62203"
                           yFract="0.06934374"
                           z3="5.8523"
                           zFract="0.24942217"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11188"
                           xFract="0.81805198"
                           y3="2.87061"
                           yFract="0.32001485"
                           z3="5.95533"
                           zFract="0.24681918"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41549"
                           xFract="0.64734267"
                           y3="1.25105"
                           yFract="0.13946673"
                           z3="7.92611"
                           zFract="0.35022596"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68857"
                           xFract="0.64397778"
                           y3="3.52773"
                           yFract="0.39327041"
                           z3="8.0193"
                           zFract="0.34714404"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97859"
                           xFract="0.89264795"
                           y3="1.29527"
                           yFract="0.14439636"
                           z3="8.11742"
                           zFract="0.35177644"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27983"
                           xFract="0.89436354"
                           y3="3.52948"
                           yFract="0.3934655"
                           z3="8.18372"
                           zFract="0.34741634"/>
                     <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="8.80539"
                           xFract="0.56807518"
                           y3="5.09793"
                           yFract="0.5683159"
                           z3="6.03967"
                           zFract="0.2508458"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09851"
                           xFract="0.5682795"
                           y3="7.34522"
                           yFract="0.8188432"
                           z3="6.12242"
                           zFract="0.2472629"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39186"
                           xFract="0.81804011"
                           y3="5.09892"
                           yFract="0.56842626"
                           z3="6.19904"
                           zFract="0.25089509"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68619"
                           xFract="0.81863073"
                           y3="7.34136"
                           yFract="0.81841289"
                           z3="6.26591"
                           zFract="0.24656806"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96649"
                           xFract="0.64399613"
                           y3="5.75191"
                           yFract="0.64122142"
                           z3="8.30108"
                           zFract="0.35302777"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26634"
                           xFract="0.64546907"
                           y3="7.98807"
                           yFract="0.89050795"
                           z3="8.33828"
                           zFract="0.34729637"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54281"
                           xFract="0.89178434"
                           y3="5.77443"
                           yFract="0.64373194"
                           z3="8.44208"
                           zFract="0.35220425"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85711"
                           xFract="0.89318028"
                           y3="8.03713"
                           yFract="0.89597714"
                           z3="8.45067"
                           zFract="0.34503788"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.45945"
                           xFract="0.23145587"
                           y3="1.85392"
                           yFract="0.20667451"
                           z3="8.55961"
                           zFract="0.39050357"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.05652"
                           xFract="0.48491048"
                           y3="1.81052"
                           yFract="0.20183629"
                           z3="8.70934"
                           zFract="0.39014188"/>
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                           id="a67"
                           x3="6.09517"
                           xFract="0.21928957"
                           y3="6.66108"
                           yFract="0.74257545"
                           z3="8.88199"
                           zFract="0.39006977"/>
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                           id="a68"
                           x3="8.62734"
                           xFract="0.4743544"
                           y3="6.47571"
                           yFract="0.72191045"
                           z3="9.10557"
                           zFract="0.39361445"/>
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                           id="a69"
                           x3="8.62102"
                           xFract="0.72139559"
                           y3="2.01601"
                           yFract="0.22474427"
                           z3="8.9072"
                           zFract="0.39172782"/>
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                           id="a70"
                           x3="11.22718"
                           xFract="0.97342211"
                           y3="2.01415"
                           yFract="0.22453691"
                           z3="9.07165"
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                           x3="11.19852"
                           xFract="0.72255646"
                           y3="6.48183"
                           yFract="0.72259271"
                           z3="9.25873"
                           zFract="0.39340649"/>
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                           id="a72"
                           x3="13.74024"
                           xFract="0.9597777"
                           y3="6.63441"
                           yFract="0.73960228"
                           z3="9.36678"
                           zFract="0.39091202"/>
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                           id="a73"
                           x3="4.76791"
                           xFract="0.22952296"
                           y3="4.1664"
                           yFract="0.46446918"
                           z3="10.32179"
                           zFract="0.46595196"/>
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                     <scalar units="unit:dalton">4193.848469999995</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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                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.62952"
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                           z3="5.37479"
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                           y3="2.88101"
                           yFract="0.32117424"
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                           zFract="0.24845209"/>
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                           y3="0.59934"
                           yFract="0.06681427"
                           z3="5.5361"
                           zFract="0.24954085"/>
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                           y3="2.86413"
                           yFract="0.31929246"
                           z3="5.68173"
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                           yFract="0.14087917"
                           z3="7.6183"
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                           yFract="0.39103413"
                           z3="7.84277"
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                           yFract="0.13440109"
                           z3="7.73162"
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                           yFract="0.38971421"
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                           y3="5.99601"
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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="0.56697591"
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                           y3="7.33982"
                           yFract="0.81824121"
                           z3="5.94818"
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                           yFract="0.64575418"
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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="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 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <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="1.05336"
                           xFract="0.06688793"
                           y3="0.6291"
                           yFract="0.0701319"
                           z3="5.37486"
                           zFract="0.2493323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3769"
                           xFract="0.06978623"
                           y3="2.88083"
                           yFract="0.32115417"
                           z3="5.5168"
                           zFract="0.24844498"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6327"
                           xFract="0.31786734"
                           y3="0.59941"
                           yFract="0.06682207"
                           z3="5.53561"
                           zFract="0.24951846"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93519"
                           xFract="0.31800395"
                           y3="2.86423"
                           yFract="0.31930361"
                           z3="5.68143"
                           zFract="0.24885297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20765"
                           xFract="0.14323789"
                           y3="1.2635"
                           yFract="0.14085465"
                           z3="7.61821"
                           zFract="0.3507151"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50841"
                           xFract="0.1443862"
                           y3="3.50709"
                           yFract="0.39096947"
                           z3="7.84263"
                           zFract="0.35379601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80848"
                           xFract="0.39790003"
                           y3="1.2049"
                           yFract="0.13432194"
                           z3="7.73123"
                           zFract="0.34863709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10328"
                           xFract="0.39586836"
                           y3="3.49538"
                           yFract="0.38966404"
                           z3="7.99514"
                           zFract="0.35351882"/>
                     <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="3.63735"
                           xFract="0.06902489"
                           y3="5.08864"
                           yFract="0.56728025"
                           z3="5.76852"
                           zFract="0.25298915"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92772"
                           xFract="0.07034"
                           y3="7.31114"
                           yFract="0.81504397"
                           z3="5.80804"
                           zFract="0.2474173"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21284"
                           xFract="0.31813003"
                           y3="5.0860"
                           yFract="0.56698594"
                           z3="5.9247"
                           zFract="0.25292577"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51295"
                           xFract="0.31863909"
                           y3="7.33997"
                           yFract="0.81825793"
                           z3="5.94813"
                           zFract="0.24651463"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7889"
                           xFract="0.14126447"
                           y3="5.79229"
                           yFract="0.64572297"
                           z3="8.11327"
                           zFract="0.35904517"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08993"
                           xFract="0.14152094"
                           y3="8.05241"
                           yFract="0.89768055"
                           z3="7.96793"
                           zFract="0.34466366"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39185"
                           xFract="0.39379256"
                           y3="5.77581"
                           yFract="0.64388578"
                           z3="8.12512"
                           zFract="0.35212057"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67074"
                           xFract="0.39452829"
                           y3="7.98876"
                           yFract="0.89058487"
                           z3="8.18154"
                           zFract="0.34739463"/>
                     <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="6.24117"
                           xFract="0.56999277"
                           y3="0.59979"
                           yFract="0.06686443"
                           z3="5.69287"
                           zFract="0.2494058"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49676"
                           xFract="0.56494166"
                           y3="2.87639"
                           yFract="0.3206592"
                           z3="5.82876"
                           zFract="0.24838777"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82871"
                           xFract="0.8189072"
                           y3="0.62156"
                           yFract="0.06929135"
                           z3="5.85161"
                           zFract="0.24938759"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1125"
                           xFract="0.81807193"
                           y3="2.87133"
                           yFract="0.32009511"
                           z3="5.95328"
                           zFract="0.24671954"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41449"
                           xFract="0.64721436"
                           y3="1.25162"
                           yFract="0.13953027"
                           z3="7.92616"
                           zFract="0.35023025"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68837"
                           xFract="0.64388903"
                           y3="3.52898"
                           yFract="0.39340976"
                           z3="8.01789"
                           zFract="0.34707605"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97973"
                           xFract="0.89281812"
                           y3="1.29419"
                           yFract="0.14427596"
                           z3="8.1162"
                           zFract="0.35171744"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27891"
                           xFract="0.89421963"
                           y3="3.53047"
                           yFract="0.39357587"
                           z3="8.1829"
                           zFract="0.34737868"/>
                     <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="8.80675"
                           xFract="0.56814389"
                           y3="5.09906"
                           yFract="0.56844187"
                           z3="6.03852"
                           zFract="0.25078577"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0988"
                           xFract="0.56831198"
                           y3="7.34514"
                           yFract="0.81883428"
                           z3="6.12233"
                           zFract="0.24725795"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39202"
                           xFract="0.81798728"
                           y3="5.10015"
                           yFract="0.56856338"
                           z3="6.1988"
                           zFract="0.25088126"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68781"
                           xFract="0.81874179"
                           y3="7.34218"
                           yFract="0.8185043"
                           z3="6.26577"
                           zFract="0.24655541"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96653"
                           xFract="0.64400388"
                           y3="5.75184"
                           yFract="0.64121361"
                           z3="8.30066"
                           zFract="0.35300797"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26652"
                           xFract="0.64542372"
                           y3="7.9892"
                           yFract="0.89063392"
                           z3="8.33707"
                           zFract="0.34723691"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5448"
                           xFract="0.89200058"
                           y3="5.7740"
                           yFract="0.643684"
                           z3="8.44313"
                           zFract="0.35224873"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85896"
                           xFract="0.89328248"
                           y3="8.03851"
                           yFract="0.89613098"
                           z3="8.45116"
                           zFract="0.34505334"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.45944"
                           xFract="0.2317209"
                           y3="1.84913"
                           yFract="0.20614053"
                           z3="8.55676"
                           zFract="0.39037722"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.05701"
                           xFract="0.48498284"
                           y3="1.81007"
                           yFract="0.20178613"
                           z3="8.70613"
                           zFract="0.38998987"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.09517"
                           xFract="0.21942506"
                           y3="6.65864"
                           yFract="0.74230344"
                           z3="8.88391"
                           zFract="0.39016437"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.62623"
                           xFract="0.47422211"
                           y3="6.47616"
                           yFract="0.72196062"
                           z3="9.10607"
                           zFract="0.39364048"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.62027"
                           xFract="0.72128644"
                           y3="2.01667"
                           yFract="0.22481784"
                           z3="8.9056"
                           zFract="0.39165344"/>
                     <atom elementType="H"
                           id="a70"
                           x3="11.22911"
                           xFract="0.97354093"
                           y3="2.01537"
                           yFract="0.22467292"
                           z3="9.07006"
                           zFract="0.39188199"/>
                     <atom elementType="H"
                           id="a71"
                           x3="11.1996"
                           xFract="0.72263532"
                           y3="6.48229"
                           yFract="0.72264399"
                           z3="9.26039"
                           zFract="0.39348088"/>
                     <atom elementType="H"
                           id="a72"
                           x3="13.74083"
                           xFract="0.95981863"
                           y3="6.6347"
                           yFract="0.73963461"
                           z3="9.3669"
                           zFract="0.39091549"/>
                     <atom elementType="I"
                           id="a73"
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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="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 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <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="1.05306"
                           xFract="0.06698554"
                           y3="0.62682"
                           yFract="0.06987773"
                           z3="5.37603"
                           zFract="0.24939214"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37555"
                           xFract="0.06972459"
                           y3="2.87959"
                           yFract="0.32101594"
                           z3="5.51703"
                           zFract="0.24846179"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63233"
                           xFract="0.31780825"
                           y3="0.59983"
                           yFract="0.06686889"
                           z3="5.53507"
                           zFract="0.24949337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93536"
                           xFract="0.31800761"
                           y3="2.86446"
                           yFract="0.31932925"
                           z3="5.68031"
                           zFract="0.24879929"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20671"
                           xFract="0.14324199"
                           y3="1.26179"
                           yFract="0.14066402"
                           z3="7.61615"
                           zFract="0.35062354"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50744"
                           xFract="0.14441127"
                           y3="3.50495"
                           yFract="0.39073091"
                           z3="7.84199"
                           zFract="0.3537722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80807"
                           xFract="0.39795147"
                           y3="1.20326"
                           yFract="0.13413911"
                           z3="7.72897"
                           zFract="0.34853445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10227"
                           xFract="0.39576629"
                           y3="3.49546"
                           yFract="0.38967296"
                           z3="7.99678"
                           zFract="0.35359892"/>
                     <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="3.63675"
                           xFract="0.06901021"
                           y3="5.08786"
                           yFract="0.5671933"
                           z3="5.7682"
                           zFract="0.25297709"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9281"
                           xFract="0.07037674"
                           y3="7.31114"
                           yFract="0.81504397"
                           z3="5.80857"
                           zFract="0.24744119"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21328"
                           xFract="0.31818867"
                           y3="5.08571"
                           yFract="0.56695362"
                           z3="5.92522"
                           zFract="0.25294951"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51267"
                           xFract="0.31856371"
                           y3="7.34084"
                           yFract="0.81835492"
                           z3="5.94933"
                           zFract="0.24657056"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78887"
                           xFract="0.14128267"
                           y3="5.79191"
                           yFract="0.64568061"
                           z3="8.11175"
                           zFract="0.35897422"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08987"
                           xFract="0.14167507"
                           y3="8.04953"
                           yFract="0.89735949"
                           z3="7.97009"
                           zFract="0.34477048"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39363"
                           xFract="0.39396907"
                           y3="5.77573"
                           yFract="0.64387686"
                           z3="8.12554"
                           zFract="0.35213537"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67013"
                           xFract="0.39447876"
                           y3="7.98859"
                           yFract="0.89056592"
                           z3="8.17982"
                           zFract="0.34731557"/>
                     <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="6.24292"
                           xFract="0.57014472"
                           y3="0.6001"
                           yFract="0.06689899"
                           z3="5.69226"
                           zFract="0.24937147"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49822"
                           xFract="0.56509612"
                           y3="2.87615"
                           yFract="0.32063245"
                           z3="5.82886"
                           zFract="0.24838867"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82949"
                           xFract="0.81900593"
                           y3="0.62114"
                           yFract="0.06924452"
                           z3="5.85246"
                           zFract="0.24942612"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11271"
                           xFract="0.81811167"
                           y3="2.87098"
                           yFract="0.3200561"
                           z3="5.95251"
                           zFract="0.24668321"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4176"
                           xFract="0.6475483"
                           y3="1.25102"
                           yFract="0.13946338"
                           z3="7.92422"
                           zFract="0.35013081"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68733"
                           xFract="0.64373964"
                           y3="3.52986"
                           yFract="0.39350787"
                           z3="8.01509"
                           zFract="0.34694556"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9795"
                           xFract="0.89285475"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="8.11468"
                           zFract="0.3516482"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27815"
                           xFract="0.89409341"
                           y3="3.53142"
                           yFract="0.39368177"
                           z3="8.17981"
                           zFract="0.34723359"/>
                     <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="8.80824"
                           xFract="0.56823295"
                           y3="5.10005"
                           yFract="0.56855223"
                           z3="6.03902"
                           zFract="0.25080339"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09925"
                           xFract="0.56834437"
                           y3="7.34534"
                           yFract="0.81885657"
                           z3="6.12189"
                           zFract="0.24723557"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39193"
                           xFract="0.81792582"
                           y3="5.1011"
                           yFract="0.56866929"
                           z3="6.19905"
                           zFract="0.25089172"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68887"
                           xFract="0.81880871"
                           y3="7.34282"
                           yFract="0.81857565"
                           z3="6.26678"
                           zFract="0.2465989"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96746"
                           xFract="0.64401715"
                           y3="5.75322"
                           yFract="0.64136746"
                           z3="8.30047"
                           zFract="0.35299402"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26808"
                           xFract="0.6456045"
                           y3="7.98866"
                           yFract="0.89057372"
                           z3="8.33624"
                           zFract="0.34719418"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54345"
                           xFract="0.89183454"
                           y3="5.77464"
                           yFract="0.64375535"
                           z3="8.44329"
                           zFract="0.3522591"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85919"
                           xFract="0.89330193"
                           y3="8.03856"
                           yFract="0.89613656"
                           z3="8.45175"
                           zFract="0.34508041"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.46002"
                           xFract="0.23208183"
                           y3="1.84364"
                           yFract="0.2055285"
                           z3="8.55414"
                           zFract="0.39026119"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.05655"
                           xFract="0.4848051"
                           y3="1.81247"
                           yFract="0.20205368"
                           z3="8.70498"
                           zFract="0.38993297"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.0963"
                           xFract="0.21974531"
                           y3="6.65484"
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                     <bond atomRefs2="a36 a38" 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 a44" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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 a57" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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="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 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <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="1.05236"
                           xFract="0.06700173"
                           y3="0.62531"
                           yFract="0.06970939"
                           z3="5.3763"
                           zFract="0.24940941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37518"
                           xFract="0.06972492"
                           y3="2.87894"
                           yFract="0.32094348"
                           z3="5.51698"
                           zFract="0.24846159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6333"
                           xFract="0.31788925"
                           y3="0.60006"
                           yFract="0.06689453"
                           z3="5.53467"
                           zFract="0.24947133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93557"
                           xFract="0.31803957"
                           y3="2.86425"
                           yFract="0.31930584"
                           z3="5.68034"
                           zFract="0.24880044"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20531"
                           xFract="0.14316274"
                           y3="1.26078"
                           yFract="0.14055142"
                           z3="7.61483"
                           zFract="0.35056703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50722"
                           xFract="0.14441666"
                           y3="3.50447"
                           yFract="0.3906774"
                           z3="7.84161"
                           zFract="0.35375572"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80971"
                           xFract="0.39810056"
                           y3="1.20343"
                           yFract="0.13415806"
                           z3="7.72779"
                           zFract="0.3484738"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1009"
                           xFract="0.39563053"
                           y3="3.49552"
                           yFract="0.38967965"
                           z3="7.99829"
                           zFract="0.35367397"/>
                     <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="3.63698"
                           xFract="0.06907853"
                           y3="5.08703"
                           yFract="0.56710077"
                           z3="5.76714"
                           zFract="0.25292784"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92841"
                           xFract="0.07046779"
                           y3="7.31004"
                           yFract="0.81492134"
                           z3="5.80835"
                           zFract="0.24743176"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21317"
                           xFract="0.31821302"
                           y3="5.08508"
                           yFract="0.56688338"
                           z3="5.92473"
                           zFract="0.25292777"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51331"
                           xFract="0.31864113"
                           y3="7.34056"
                           yFract="0.8183237"
                           z3="5.94954"
                           zFract="0.24657908"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78852"
                           xFract="0.14130215"
                           y3="5.79095"
                           yFract="0.64557359"
                           z3="8.11121"
                           zFract="0.35895137"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09034"
                           xFract="0.14186711"
                           y3="8.04689"
                           yFract="0.89706518"
                           z3="7.97182"
                           zFract="0.34485511"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39485"
                           xFract="0.39410977"
                           y3="5.77532"
                           yFract="0.64383116"
                           z3="8.12532"
                           zFract="0.35212216"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66999"
                           xFract="0.39450632"
                           y3="7.98785"
                           yFract="0.89048342"
                           z3="8.17905"
                           zFract="0.34728091"/>
                     <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="6.24308"
                           xFract="0.57016019"
                           y3="0.6001"
                           yFract="0.06689899"
                           z3="5.6927"
                           zFract="0.24939176"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49827"
                           xFract="0.56509318"
                           y3="2.87629"
                           yFract="0.32064805"
                           z3="5.82909"
                           zFract="0.24839914"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83018"
                           xFract="0.81908373"
                           y3="0.62094"
                           yFract="0.06922223"
                           z3="5.85226"
                           zFract="0.24941503"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11276"
                           xFract="0.81817148"
                           y3="2.86999"
                           yFract="0.31994573"
                           z3="5.95266"
                           zFract="0.24669179"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41676"
                           xFract="0.64739602"
                           y3="1.2523"
                           yFract="0.13960608"
                           z3="7.92382"
                           zFract="0.35011224"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68696"
                           xFract="0.64372664"
                           y3="3.52945"
                           yFract="0.39346216"
                           z3="8.01389"
                           zFract="0.34689073"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98039"
                           xFract="0.89287692"
                           y3="1.29428"
                           yFract="0.14428599"
                           z3="8.11523"
                           zFract="0.35166965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27728"
                           xFract="0.89406484"
                           y3="3.53042"
                           yFract="0.39357029"
                           z3="8.17806"
                           zFract="0.34715526"/>
                     <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="8.80826"
                           xFract="0.56820156"
                           y3="5.10065"
                           yFract="0.56861912"
                           z3="6.03893"
                           zFract="0.25079809"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09969"
                           xFract="0.56833193"
                           y3="7.34633"
                           yFract="0.81896694"
                           z3="6.12173"
                           zFract="0.2472251"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39228"
                           xFract="0.817938"
                           y3="5.10149"
                           yFract="0.56871277"
                           z3="6.19856"
                           zFract="0.25086695"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6889"
                           xFract="0.81884382"
                           y3="7.34224"
                           yFract="0.81851099"
                           z3="6.26673"
                           zFract="0.24659743"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96758"
                           xFract="0.64394712"
                           y3="5.75469"
                           yFract="0.64153133"
                           z3="8.30115"
                           zFract="0.35302328"/>
                     <atom elementType="Cu"
                           id="a62"
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                           xFract="0.64567476"
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                     <bond atomRefs2="a48 a70" order="S"/>
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                     <bond atomRefs2="a48 a63" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <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 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <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="1.05171"
                           xFract="0.06703885"
                           y3="0.62351"
                           yFract="0.06950873"
                           z3="5.37659"
                           zFract="0.24942796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37497"
                           xFract="0.06974183"
                           y3="2.87827"
                           yFract="0.32086878"
                           z3="5.51685"
                           zFract="0.24845719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63429"
                           xFract="0.3179755"
                           y3="0.60023"
                           yFract="0.06691348"
                           z3="5.53429"
                           zFract="0.24945027"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93573"
                           xFract="0.31806948"
                           y3="2.86399"
                           yFract="0.31927685"
                           z3="5.68044"
                           zFract="0.24880513"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20429"
                           xFract="0.14312356"
                           y3="1.25971"
                           yFract="0.14043214"
                           z3="7.61346"
                           zFract="0.35050716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50665"
                           xFract="0.14439821"
                           y3="3.50381"
                           yFract="0.39060382"
                           z3="7.84113"
                           zFract="0.35373584"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81109"
                           xFract="0.39822618"
                           y3="1.20357"
                           yFract="0.13417367"
                           z3="7.72652"
                           zFract="0.3484097"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0995"
                           xFract="0.39546854"
                           y3="3.4960"
                           yFract="0.38973316"
                           z3="7.99978"
                           zFract="0.35374746"/>
                     <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="3.63727"
                           xFract="0.0691571"
                           y3="5.08612"
                           yFract="0.56699932"
                           z3="5.76596"
                           zFract="0.25287288"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92872"
                           xFract="0.07056939"
                           y3="7.30875"
                           yFract="0.81477753"
                           z3="5.80823"
                           zFract="0.24742737"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2131"
                           xFract="0.31824235"
                           y3="5.08443"
                           yFract="0.56681092"
                           z3="5.92424"
                           zFract="0.25290596"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51402"
                           xFract="0.3187292"
                           y3="7.34021"
                           yFract="0.81828468"
                           z3="5.94956"
                           zFract="0.24657856"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78825"
                           xFract="0.14134324"
                           y3="5.78974"
                           yFract="0.6454387"
                           z3="8.11072"
                           zFract="0.35893107"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09066"
                           xFract="0.1420563"
                           y3="8.04404"
                           yFract="0.89674747"
                           z3="7.97355"
                           zFract="0.34494051"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39586"
                           xFract="0.39425016"
                           y3="5.77455"
                           yFract="0.64374532"
                           z3="8.12488"
                           zFract="0.35209979"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67012"
                           xFract="0.39453666"
                           y3="7.98753"
                           yFract="0.89044775"
                           z3="8.1783"
                           zFract="0.3472457"/>
                     <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="6.24332"
                           xFract="0.57018672"
                           y3="0.60004"
                           yFract="0.0668923"
                           z3="5.69308"
                           zFract="0.24940908"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49812"
                           xFract="0.56506979"
                           y3="2.87645"
                           yFract="0.32066589"
                           z3="5.82918"
                           zFract="0.24840355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83072"
                           xFract="0.81915592"
                           y3="0.62058"
                           yFract="0.0691821"
                           z3="5.85218"
                           zFract="0.2494103"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11278"
                           xFract="0.81822616"
                           y3="2.86904"
                           yFract="0.31983983"
                           z3="5.9527"
                           zFract="0.24669521"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41633"
                           xFract="0.64728949"
                           y3="1.25347"
                           yFract="0.13973651"
                           z3="7.9234"
                           zFract="0.35009172"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68652"
                           xFract="0.64370299"
                           y3="3.52911"
                           yFract="0.39342426"
                           z3="8.01289"
                           zFract="0.34684542"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98102"
                           xFract="0.89289784"
                           y3="1.2950"
                           yFract="0.14436626"
                           z3="8.11578"
                           zFract="0.35169256"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27638"
                           xFract="0.89402505"
                           y3="3.52957"
                           yFract="0.39347554"
                           z3="8.17621"
                           zFract="0.34707205"/>
                     <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"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a61 a68" order="S"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
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               <molecule id="calculation.position.33">
                  <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"
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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"
                           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="1.05147"
                           xFract="0.06708284"
                           y3="0.6223"
                           yFract="0.06937384"
                           z3="5.37675"
                           zFract="0.24943822"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37508"
                           xFract="0.06977134"
                           y3="2.87793"
                           yFract="0.32083088"
                           z3="5.51668"
                           zFract="0.24844942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63478"
                           xFract="0.31802231"
                           y3="0.60024"
                           yFract="0.0669146"
                           z3="5.53412"
                           zFract="0.24944082"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93575"
                           xFract="0.31808196"
                           y3="2.8638"
                           yFract="0.31925567"
                           z3="5.68059"
                           zFract="0.24881246"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20432"
                           xFract="0.14315923"
                           y3="1.25912"
                           yFract="0.14036637"
                           z3="7.61276"
                           zFract="0.35047505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50592"
                           xFract="0.1443593"
                           y3="3.50324"
                           yFract="0.39054028"
                           z3="7.84075"
                           zFract="0.35372098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81138"
                           xFract="0.3982531"
                           y3="1.20359"
                           yFract="0.1341759"
                           z3="7.7258"
                           zFract="0.34837488"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09883"
                           xFract="0.39536157"
                           y3="3.49676"
                           yFract="0.38981789"
                           z3="8.00047"
                           zFract="0.35378066"/>
                     <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="3.63749"
                           xFract="0.06920779"
                           y3="5.08559"
                           yFract="0.56694024"
                           z3="5.76523"
                           zFract="0.25283872"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92886"
                           xFract="0.07063068"
                           y3="7.30789"
                           yFract="0.81468166"
                           z3="5.8083"
                           zFract="0.2474317"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21311"
                           xFract="0.31826164"
                           y3="5.0841"
                           yFract="0.56677413"
                           z3="5.9240"
                           zFract="0.25289516"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51447"
                           xFract="0.31878658"
                           y3="7.33996"
                           yFract="0.81825681"
                           z3="5.94931"
                           zFract="0.24656589"/>
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                           id="a29"
                           x3="4.78823"
                           xFract="0.14139184"
                           y3="5.78883"
                           yFract="0.64533725"
                           z3="8.11056"
                           zFract="0.3589251"/>
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                           id="a30"
                           x3="6.09061"
                           xFract="0.14214143"
                           y3="8.04242"
                           yFract="0.89656687"
                           z3="7.97437"
                           zFract="0.34498202"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39604"
                           xFract="0.39431365"
                           y3="5.77372"
                           yFract="0.64365279"
                           z3="8.1244"
                           zFract="0.35207802"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67053"
                           xFract="0.39455408"
                           y3="7.98793"
                           yFract="0.89049234"
                           z3="8.17796"
                           zFract="0.34722782"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           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"/>
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                           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="6.24354"
                           xFract="0.5702152"
                           y3="0.59991"
                           yFract="0.06687781"
                           z3="5.69317"
                           zFract="0.24941291"/>
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                           id="a42"
                           x3="7.4978"
                           xFract="0.56503275"
                           y3="2.87656"
                           yFract="0.32067815"
                           z3="5.82906"
                           zFract="0.24839863"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83077"
                           xFract="0.81918186"
                           y3="0.6202"
                           yFract="0.06913973"
                           z3="5.85232"
                           zFract="0.2494174"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11274"
                           xFract="0.81824506"
                           y3="2.86863"
                           yFract="0.31979412"
                           z3="5.95256"
                           zFract="0.24668941"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41667"
                           xFract="0.64730014"
                           y3="1.25387"
                           yFract="0.1397811"
                           z3="7.92319"
                           zFract="0.35008017"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68624"
                           xFract="0.6436787"
                           y3="3.52906"
                           yFract="0.39341868"
                           z3="8.01267"
                           zFract="0.34683594"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98097"
                           xFract="0.89290633"
                           y3="1.29476"
                           yFract="0.1443395"
                           z3="8.11605"
                           zFract="0.35170583"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2759"
                           xFract="0.8939892"
                           y3="3.52938"
                           yFract="0.39345436"
                           z3="8.17523"
                           zFract="0.34702755"/>
                     <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"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.35">
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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"
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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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                           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"/>
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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"
                           id="a9"
                           x3="1.05158"
                           xFract="0.06719565"
                           y3="0.62046"
                           yFract="0.06916872"
                           z3="5.37708"
                           zFract="0.24945654"/>
                     <atom elementType="Cu"
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                           x3="2.37549"
                           xFract="0.06984374"
                           y3="2.87734"
                           yFract="0.32076511"
                           z3="5.51633"
                           zFract="0.24843272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63498"
                           xFract="0.31805164"
                           y3="0.60006"
                           yFract="0.06689453"
                           z3="5.53365"
                           zFract="0.24941839"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93562"
                           xFract="0.31808495"
                           y3="2.86352"
                           yFract="0.31922446"
                           z3="5.68076"
                           zFract="0.24882132"/>
                     <atom elementType="Cu"
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                           x3="2.20418"
                           xFract="0.14320678"
                           y3="1.25802"
                           yFract="0.14024374"
                           z3="7.61159"
                           zFract="0.35042213"/>
                     <atom elementType="Cu"
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                           x3="3.50396"
                           xFract="0.14424425"
                           y3="3.5019"
                           yFract="0.39039089"
                           z3="7.84005"
                           zFract="0.35369587"/>
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                           id="a15"
                           x3="4.81165"
                           xFract="0.39828365"
                           y3="1.20351"
                           yFract="0.13416698"
                           z3="7.72506"
                           zFract="0.34833935"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09807"
                           xFract="0.39520981"
                           y3="3.49817"
                           yFract="0.38997507"
                           z3="8.00093"
                           zFract="0.35380219"/>
                     <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"/>
                     <atom elementType="Cu"
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                           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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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63767"
                           xFract="0.06926129"
                           y3="5.08494"
                           yFract="0.56686778"
                           z3="5.76445"
                           zFract="0.25280251"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92897"
                           xFract="0.07071017"
                           y3="7.30665"
                           yFract="0.81454342"
                           z3="5.80866"
                           zFract="0.24745043"/>
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                           x3="6.21326"
                           xFract="0.31829391"
                           y3="5.08378"
                           yFract="0.56673846"
                           z3="5.92373"
                           zFract="0.25288253"/>
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                           id="a28"
                           x3="7.51492"
                           xFract="0.31884618"
                           y3="7.33967"
                           yFract="0.81822448"
                           z3="5.94889"
                           zFract="0.24654528"/>
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                           xFract="0.1414602"
                           y3="5.78739"
                           yFract="0.64517672"
                           z3="8.11073"
                           zFract="0.35893587"/>
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                           x3="6.09018"
                           xFract="0.14223369"
                           y3="8.04001"
                           yFract="0.8962982"
                           z3="7.97543"
                           zFract="0.34503727"/>
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                           xFract="0.39441938"
                           y3="5.77246"
                           yFract="0.64351233"
                           z3="8.12379"
                           zFract="0.3520503"/>
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                           x3="8.67124"
                           xFract="0.3945794"
                           y3="7.98871"
                           yFract="0.89057929"
                           z3="8.17779"
                           zFract="0.34721646"/>
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                           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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                           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"
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                           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"/>
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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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                           x3="6.24428"
                           xFract="0.57030617"
                           y3="0.59956"
                           yFract="0.06683879"
                           z3="5.69286"
                           zFract="0.24939674"/>
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                           x3="7.49724"
                           xFract="0.56497362"
                           y3="2.87665"
                           yFract="0.32068819"
                           z3="5.82861"
                           zFract="0.24837888"/>
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                           x3="8.83039"
                           xFract="0.81917955"
                           y3="0.61958"
                           yFract="0.06907062"
                           z3="5.85253"
                           zFract="0.24942943"/>
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                           id="a44"
                           x3="10.11244"
                           xFract="0.81823606"
                           y3="2.86827"
                           yFract="0.31975399"
                           z3="5.95199"
                           zFract="0.246664"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41783"
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.37">
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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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                           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"/>
                     <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="1.0526"
                           xFract="0.06732257"
                           y3="0.61995"
                           yFract="0.06911186"
                           z3="5.37734"
                           zFract="0.2494667"/>
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                           x3="2.37606"
                           xFract="0.06991438"
                           y3="2.87706"
                           yFract="0.32073389"
                           z3="5.51607"
                           zFract="0.24841928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63395"
                           xFract="0.31797818"
                           y3="0.59959"
                           yFract="0.06684214"
                           z3="5.53308"
                           zFract="0.24939527"/>
                     <atom elementType="Cu"
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                           x3="4.93526"
                           xFract="0.31805292"
                           y3="2.86347"
                           yFract="0.31921888"
                           z3="5.68066"
                           zFract="0.24881773"/>
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                           x3="2.20377"
                           xFract="0.14320935"
                           y3="1.25726"
                           yFract="0.14015901"
                           z3="7.61108"
                           zFract="0.35040054"/>
                     <atom elementType="Cu"
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                           x3="3.50174"
                           xFract="0.14410407"
                           y3="3.50056"
                           yFract="0.39024151"
                           z3="7.83957"
                           zFract="0.35368188"/>
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                           id="a15"
                           x3="4.81138"
                           xFract="0.39827087"
                           y3="1.20327"
                           yFract="0.13414022"
                           z3="7.72556"
                           zFract="0.3483641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09839"
                           xFract="0.39519132"
                           y3="3.49906"
                           yFract="0.39007429"
                           z3="7.99988"
                           zFract="0.35375027"/>
                     <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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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
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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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                           x3="6.34936"
                           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"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           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="0.06923336"
                           y3="5.08506"
                           yFract="0.56688115"
                           z3="5.76486"
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                           id="a26"
                           x3="4.92879"
                           xFract="0.07070554"
                           y3="7.30642"
                           yFract="0.81451778"
                           z3="5.80928"
                           zFract="0.24748056"/>
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                           x3="6.21358"
                           xFract="0.31830874"
                           y3="5.08407"
                           yFract="0.56677079"
                           z3="5.92386"
                           zFract="0.25288726"/>
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                           x3="7.51459"
                           xFract="0.31880706"
                           y3="7.3398"
                           yFract="0.81823898"
                           z3="5.94869"
                           zFract="0.24653658"/>
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                           x3="4.78791"
                           xFract="0.14146975"
                           y3="5.78687"
                           yFract="0.64511875"
                           z3="8.11162"
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                           xFract="0.14218732"
                           y3="8.03947"
                           yFract="0.896238"
                           z3="7.97537"
                           zFract="0.34503762"/>
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                           xFract="0.39446202"
                           y3="5.77211"
                           yFract="0.64347331"
                           z3="8.12386"
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                           xFract="0.39458254"
                           y3="7.98928"
                           yFract="0.89064284"
                           z3="8.17841"
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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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                           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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                           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"
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <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="1.05228"
                           xFract="0.06728276"
                           y3="0.62011"
                           yFract="0.0691297"
                           z3="5.37726"
                           zFract="0.24946359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37588"
                           xFract="0.06989199"
                           y3="2.87715"
                           yFract="0.32074393"
                           z3="5.51615"
                           zFract="0.24842343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63427"
                           xFract="0.31800078"
                           y3="0.59974"
                           yFract="0.06685886"
                           z3="5.53326"
                           zFract="0.24940258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93537"
                           xFract="0.31806244"
                           y3="2.86349"
                           yFract="0.31922111"
                           z3="5.68069"
                           zFract="0.24881879"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2039"
                           xFract="0.14320859"
                           y3="1.2575"
                           yFract="0.14018577"
                           z3="7.61124"
                           zFract="0.3504073"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50244"
                           xFract="0.14414841"
                           y3="3.50098"
                           yFract="0.39028833"
                           z3="7.83972"
                           zFract="0.35368623"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81146"
                           xFract="0.39827417"
                           y3="1.20335"
                           yFract="0.13414914"
                           z3="7.7254"
                           zFract="0.34835619"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09829"
                           xFract="0.3951972"
                           y3="3.49878"
                           yFract="0.39004308"
                           z3="8.00021"
                           zFract="0.35376659"/>
                     <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="3.63752"
                           xFract="0.06924235"
                           y3="5.08502"
                           yFract="0.56687669"
                           z3="5.76473"
                           zFract="0.25281601"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92885"
                           xFract="0.07070746"
                           y3="7.30649"
                           yFract="0.81452559"
                           z3="5.80908"
                           zFract="0.24747084"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21348"
                           xFract="0.31830407"
                           y3="5.08398"
                           yFract="0.56676076"
                           z3="5.92382"
                           zFract="0.25288581"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5147"
                           xFract="0.31881992"
                           y3="7.33976"
                           yFract="0.81823452"
                           z3="5.94875"
                           zFract="0.24653916"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78798"
                           xFract="0.14146707"
                           y3="5.78704"
                           yFract="0.6451377"
                           z3="8.11134"
                           zFract="0.35896559"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08964"
                           xFract="0.14220204"
                           y3="8.03964"
                           yFract="0.89625696"
                           z3="7.97539"
                           zFract="0.34503756"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39657"
                           xFract="0.39444818"
                           y3="5.77222"
                           yFract="0.64348557"
                           z3="8.12384"
                           zFract="0.35205259"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67149"
                           xFract="0.39458191"
                           y3="7.9891"
                           yFract="0.89062277"
                           z3="8.17822"
                           zFract="0.34723536"/>
                     <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="6.24496"
                           xFract="0.57038801"
                           y3="0.59927"
                           yFract="0.06680646"
                           z3="5.6922"
                           zFract="0.24936414"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49705"
                           xFract="0.56496081"
                           y3="2.87655"
                           yFract="0.32067704"
                           z3="5.82816"
                           zFract="0.24835837"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82967"
                           xFract="0.81911939"
                           y3="0.61941"
                           yFract="0.06905166"
                           z3="5.85257"
                           zFract="0.24943368"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11204"
                           xFract="0.8181824"
                           y3="2.86854"
                           yFract="0.31978409"
                           z3="5.9514"
                           zFract="0.24663688"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41893"
                           xFract="0.64752249"
                           y3="1.2538"
                           yFract="0.13977329"
                           z3="7.92335"
                           zFract="0.35008131"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68571"
                           xFract="0.64356693"
                           y3="3.53015"
                           yFract="0.3935402"
                           z3="8.01364"
                           zFract="0.34688138"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98065"
                           xFract="0.89308586"
                           y3="1.29097"
                           yFract="0.143917"
                           z3="8.11581"
                           zFract="0.35170177"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27525"
                           xFract="0.89388028"
                           y3="3.53021"
                           yFract="0.39354688"
                           z3="8.17458"
                           zFract="0.34699739"/>
                     <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="8.8097"
                           xFract="0.56836908"
                           y3="5.10014"
                           yFract="0.56856227"
                           z3="6.03815"
                           zFract="0.25075801"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10102"
                           xFract="0.5684355"
                           y3="7.34678"
                           yFract="0.81901711"
                           z3="6.12204"
                           zFract="0.24723513"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39201"
                           xFract="0.8179752"
                           y3="5.10035"
                           yFract="0.56858568"
                           z3="6.19714"
                           zFract="0.25080268"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6898"
                           xFract="0.81903133"
                           y3="7.34043"
                           yFract="0.81830921"
                           z3="6.26612"
                           zFract="0.24656909"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96825"
                           xFract="0.64402854"
                           y3="5.75439"
                           yFract="0.64149789"
                           z3="8.30186"
                           zFract="0.35305533"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27024"
                           xFract="0.64578553"
                           y3="7.98916"
                           yFract="0.89062946"
                           z3="8.33814"
                           zFract="0.3472767"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54268"
                           xFract="0.89184451"
                           y3="5.77312"
                           yFract="0.6435859"
                           z3="8.44005"
                           zFract="0.3521111"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86013"
                           xFract="0.8934189"
                           y3="8.03809"
                           yFract="0.89608416"
                           z3="8.4516"
                           zFract="0.34507141"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.45942"
                           xFract="0.23301062"
                           y3="1.82587"
                           yFract="0.20354751"
                           z3="8.5477"
                           zFract="0.38998895"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.05907"
                           xFract="0.48454003"
                           y3="1.82163"
                           yFract="0.20307483"
                           z3="8.70186"
                           zFract="0.38976329"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.09771"
                           xFract="0.2208895"
                           y3="6.63669"
                           yFract="0.73985646"
                           z3="8.89182"
                           zFract="0.39056665"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.62842"
                           xFract="0.47416337"
                           y3="6.48103"
                           yFract="0.72250352"
                           z3="9.10578"
                           zFract="0.39361235"/>
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                           id="a69"
                           x3="8.62416"
                           xFract="0.72155973"
                           y3="2.01852"
                           yFract="0.22502408"
                           z3="8.90398"
                           zFract="0.39156274"/>
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                           id="a70"
                           x3="11.22966"
                           xFract="0.97338363"
                           y3="2.01916"
                           yFract="0.22509543"
                           z3="9.06856"
                           zFract="0.39180335"/>
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                           id="a71"
                           x3="11.20107"
                           xFract="0.72269412"
                           y3="6.48379"
                           yFract="0.72281121"
                           z3="9.26384"
                           zFract="0.3936368"/>
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                           id="a72"
                           x3="13.74065"
                           xFract="0.95981289"
                           y3="6.63449"
                           yFract="0.7396112"
                           z3="9.36372"
                           zFract="0.39076642"/>
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                           id="a73"
                           x3="4.67329"
                           xFract="0.22206637"
                           y3="4.13597"
                           yFract="0.46107685"
                           z3="10.31157"
                           zFract="0.46579394"/>
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                  <bondArray>
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                  <formula concise="H8Cu64I">
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                     <scalar units="unit:dalton">4193.848469999995</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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                           yFract="0.16843362"
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                           yFract="0.41843362"
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
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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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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.62044"
                           yFract="0.06916649"
                           z3="5.37708"
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                           y3="2.87714"
                           yFract="0.32074281"
                           z3="5.51612"
                           zFract="0.24842217"/>
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                           xFract="0.31801219"
                           y3="0.59943"
                           yFract="0.0668243"
                           z3="5.53318"
                           zFract="0.2493995"/>
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                           y3="2.8634"
                           yFract="0.31921108"
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                           y3="1.25724"
                           yFract="0.14015679"
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                           y3="3.5005"
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                           z3="7.83978"
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                           xFract="0.39834652"
                           y3="1.20337"
                           yFract="0.13415137"
                           z3="7.72583"
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                           y3="3.49854"
                           yFract="0.39001632"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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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"
                           z3="3.96452"
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                           z3="5.92391"
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                           y3="7.33963"
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                           z3="5.94891"
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                           yFract="0.64508976"
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                           yFract="0.64353016"
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                           z3="8.17859"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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="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 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <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="1.05232"
                           xFract="0.06725941"
                           y3="0.6206"
                           yFract="0.06918433"
                           z3="5.3770"
                           zFract="0.2494504"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37581"
                           xFract="0.06988577"
                           y3="2.87714"
                           yFract="0.32074281"
                           z3="5.5161"
                           zFract="0.24842129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63418"
                           xFract="0.31801762"
                           y3="0.59928"
                           yFract="0.06680758"
                           z3="5.53313"
                           zFract="0.24939748"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93511"
                           xFract="0.31804453"
                           y3="2.86336"
                           yFract="0.31920662"
                           z3="5.68067"
                           zFract="0.24881882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20316"
                           xFract="0.14315871"
                           y3="1.25711"
                           yFract="0.14014229"
                           z3="7.61124"
                           zFract="0.35041009"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50161"
                           xFract="0.1441076"
                           y3="3.50027"
                           yFract="0.39020918"
                           z3="7.83981"
                           zFract="0.35369406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81258"
                           xFract="0.39838076"
                           y3="1.20338"
                           yFract="0.13415249"
                           z3="7.72604"
                           zFract="0.34838309"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09805"
                           xFract="0.39519344"
                           y3="3.49843"
                           yFract="0.39000406"
                           z3="7.99923"
                           zFract="0.35372166"/>
                     <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="3.6373"
                           xFract="0.0692072"
                           y3="5.08527"
                           yFract="0.56690456"
                           z3="5.76543"
                           zFract="0.25284923"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92878"
                           xFract="0.07068792"
                           y3="7.30672"
                           yFract="0.81455123"
                           z3="5.80912"
                           zFract="0.24747255"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21382"
                           xFract="0.3183125"
                           y3="5.08442"
                           yFract="0.56680981"
                           z3="5.92395"
                           zFract="0.25289022"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51446"
                           xFract="0.31880727"
                           y3="7.33957"
                           yFract="0.81821334"
                           z3="5.94898"
                           zFract="0.24655101"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78791"
                           xFract="0.14149585"
                           y3="5.7864"
                           yFract="0.64506635"
                           z3="8.11216"
                           zFract="0.35900552"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0895"
                           xFract="0.14222349"
                           y3="8.03901"
                           yFract="0.89618672"
                           z3="7.97539"
                           zFract="0.34503901"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39661"
                           xFract="0.39441928"
                           y3="5.77281"
                           yFract="0.64355134"
                           z3="8.12421"
                           zFract="0.35206894"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67153"
                           xFract="0.39460521"
                           y3="7.98875"
                           yFract="0.89058375"
                           z3="8.17877"
                           zFract="0.34726176"/>
                     <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="6.2449"
                           xFract="0.57040886"
                           y3="0.59879"
                           yFract="0.06675295"
                           z3="5.69219"
                           zFract="0.24936465"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49701"
                           xFract="0.56496805"
                           y3="2.87635"
                           yFract="0.32065474"
                           z3="5.8281"
                           zFract="0.24835599"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82939"
                           xFract="0.81907345"
                           y3="0.61975"
                           yFract="0.06908957"
                           z3="5.85188"
                           zFract="0.24940138"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11177"
                           xFract="0.81817518"
                           y3="2.8682"
                           yFract="0.31974618"
                           z3="5.95152"
                           zFract="0.24664389"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41765"
                           xFract="0.64736822"
                           y3="1.25435"
                           yFract="0.13983461"
                           z3="7.92464"
                           zFract="0.35014491"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68596"
                           xFract="0.64362831"
                           y3="3.52948"
                           yFract="0.3934655"
                           z3="8.01487"
                           zFract="0.34693978"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98104"
                           xFract="0.89314355"
                           y3="1.29061"
                           yFract="0.14387686"
                           z3="8.11598"
                           zFract="0.35170926"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27482"
                           xFract="0.89387592"
                           y3="3.52954"
                           yFract="0.39347219"
                           z3="8.17555"
                           zFract="0.34704548"/>
                     <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="8.80963"
                           xFract="0.56839452"
                           y3="5.09956"
                           yFract="0.56849761"
                           z3="6.03806"
                           zFract="0.25075494"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1010"
                           xFract="0.56848854"
                           y3="7.34579"
                           yFract="0.81890674"
                           z3="6.12235"
                           zFract="0.24725146"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39217"
                           xFract="0.81803232"
                           y3="5.0996"
                           yFract="0.56850207"
                           z3="6.19724"
                           zFract="0.25080819"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68959"
                           xFract="0.81902547"
                           y3="7.34017"
                           yFract="0.81828022"
                           z3="6.26625"
                           zFract="0.24657626"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96822"
                           xFract="0.64406285"
                           y3="5.75372"
                           yFract="0.64142319"
                           z3="8.30152"
                           zFract="0.3530405"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2702"
                           xFract="0.64580554"
                           y3="7.98873"
                           yFract="0.89058152"
                           z3="8.33844"
                           zFract="0.34729167"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54301"
                           xFract="0.89186142"
                           y3="5.77339"
                           yFract="0.643616"
                           z3="8.44027"
                           zFract="0.35212007"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85999"
                           xFract="0.89345257"
                           y3="8.03724"
                           yFract="0.8959894"
                           z3="8.45153"
                           zFract="0.34506993"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.45914"
                           xFract="0.23298356"
                           y3="1.82587"
                           yFract="0.20354751"
                           z3="8.54814"
                           zFract="0.39001051"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.05914"
                           xFract="0.48452958"
                           y3="1.82194"
                           yFract="0.20310939"
                           z3="8.70261"
                           zFract="0.38979794"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.09702"
                           xFract="0.22081392"
                           y3="6.63685"
                           yFract="0.7398743"
                           z3="8.89141"
                           zFract="0.39054904"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.62813"
                           xFract="0.47413645"
                           y3="6.48101"
                           yFract="0.72250129"
                           z3="9.10492"
                           zFract="0.39357267"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.62394"
                           xFract="0.72156623"
                           y3="2.01802"
                           yFract="0.22496834"
                           z3="8.90447"
                           zFract="0.39158732"/>
                     <atom elementType="H"
                           id="a70"
                           x3="11.23032"
                           xFract="0.97348408"
                           y3="2.0185"
                           yFract="0.22502185"
                           z3="9.06788"
                           zFract="0.39177049"/>
                     <atom elementType="H"
                           id="a71"
                           x3="11.20148"
                           xFract="0.7227754"
                           y3="6.48304"
                           yFract="0.7227276"
                           z3="9.26283"
                           zFract="0.39358924"/>
                     <atom elementType="H"
                           id="a72"
                           x3="13.74116"
                           xFract="0.95983165"
                           y3="6.63504"
                           yFract="0.73967252"
                           z3="9.3624"
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                     <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 a57" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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="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 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <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="1.05203"
                           xFract="0.06720306"
                           y3="0.62111"
                           yFract="0.06924118"
                           z3="5.37669"
                           zFract="0.24943576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37555"
                           xFract="0.0698612"
                           y3="2.87713"
                           yFract="0.3207417"
                           z3="5.51619"
                           zFract="0.2484263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63442"
                           xFract="0.31807359"
                           y3="0.59869"
                           yFract="0.0667418"
                           z3="5.53338"
                           zFract="0.24940956"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93477"
                           xFract="0.31801999"
                           y3="2.86321"
                           yFract="0.3191899"
                           z3="5.68068"
                           zFract="0.24882052"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20321"
                           xFract="0.14320797"
                           y3="1.25631"
                           yFract="0.14005311"
                           z3="7.61125"
                           zFract="0.35041175"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50091"
                           xFract="0.14408936"
                           y3="3.49938"
                           yFract="0.39010996"
                           z3="7.84023"
                           zFract="0.35371736"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81318"
                           xFract="0.39844487"
                           y3="1.20327"
                           yFract="0.13414022"
                           z3="7.72678"
                           zFract="0.34841643"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09745"
                           xFract="0.39514432"
                           y3="3.49827"
                           yFract="0.38998622"
                           z3="7.99805"
                           zFract="0.35366802"/>
                     <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="3.63718"
                           xFract="0.06918338"
                           y3="5.08549"
                           yFract="0.56692909"
                           z3="5.76637"
                           zFract="0.25289353"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92864"
                           xFract="0.07064884"
                           y3="7.30718"
                           yFract="0.81460251"
                           z3="5.80895"
                           zFract="0.24746417"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21401"
                           xFract="0.3183031"
                           y3="5.08492"
                           yFract="0.56686555"
                           z3="5.92415"
                           zFract="0.25289827"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51438"
                           xFract="0.31881286"
                           y3="7.33933"
                           yFract="0.81818658"
                           z3="5.94927"
                           zFract="0.24656532"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78805"
                           xFract="0.14158046"
                           y3="5.78512"
                           yFract="0.64492366"
                           z3="8.11318"
                           zFract="0.35905535"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08939"
                           xFract="0.14223341"
                           y3="8.03864"
                           yFract="0.89614548"
                           z3="7.97501"
                           zFract="0.34502203"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39636"
                           xFract="0.39437512"
                           y3="5.77317"
                           yFract="0.64359148"
                           z3="8.12445"
                           zFract="0.35208037"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67167"
                           xFract="0.39462818"
                           y3="7.98858"
                           yFract="0.8905648"
                           z3="8.17929"
                           zFract="0.34728616"/>
                     <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="6.24454"
                           xFract="0.57041127"
                           y3="0.59812"
                           yFract="0.06667826"
                           z3="5.69246"
                           zFract="0.24937954"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49694"
                           xFract="0.56497794"
                           y3="2.87605"
                           yFract="0.3206213"
                           z3="5.82828"
                           zFract="0.24836518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82901"
                           xFract="0.81901672"
                           y3="0.62011"
                           yFract="0.0691297"
                           z3="5.85153"
                           zFract="0.24938538"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11144"
                           xFract="0.81817382"
                           y3="2.86765"
                           yFract="0.31968487"
                           z3="5.95201"
                           zFract="0.24666886"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41662"
                           xFract="0.64725977"
                           y3="1.25451"
                           yFract="0.13985245"
                           z3="7.92621"
                           zFract="0.35022164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68607"
                           xFract="0.6437028"
                           y3="3.52833"
                           yFract="0.3933373"
                           z3="8.01644"
                           zFract="0.3470154"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.8931438"
                           y3="1.29024"
                           yFract="0.14383562"
                           z3="8.11613"
                           zFract="0.35171756"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27419"
                           xFract="0.89386"
                           y3="3.52873"
                           yFract="0.39338189"
                           z3="8.1767"
                           zFract="0.34710288"/>
                     <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="8.80929"
                           xFract="0.56840941"
                           y3="5.0987"
                           yFract="0.56840174"
                           z3="6.03818"
                           zFract="0.25076301"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10087"
                           xFract="0.5685354"
                           y3="7.34472"
                           yFract="0.81878746"
                           z3="6.12269"
                           zFract="0.24726965"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39258"
                           xFract="0.81813193"
                           y3="5.09852"
                           yFract="0.56838167"
                           z3="6.19741"
                           zFract="0.25081683"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68917"
                           xFract="0.81900542"
                           y3="7.3398"
                           yFract="0.81823898"
                           z3="6.26633"
                           zFract="0.24658187"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96822"
                           xFract="0.64411282"
                           y3="5.75282"
                           yFract="0.64132286"
                           z3="8.30099"
                           zFract="0.35301702"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27015"
                           xFract="0.64582736"
                           y3="7.98825"
                           yFract="0.89052801"
                           z3="8.33863"
                           zFract="0.34730158"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54325"
                           xFract="0.89189351"
                           y3="5.77323"
                           yFract="0.64359816"
                           z3="8.44036"
                           zFract="0.35212389"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85963"
                           xFract="0.89342721"
                           y3="8.03707"
                           yFract="0.89597045"
                           z3="8.45094"
                           zFract="0.34504344"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.45873"
                           xFract="0.2329417"
                           y3="1.82591"
                           yFract="0.20355197"
                           z3="8.54855"
                           zFract="0.39003095"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.05892"
                           xFract="0.48446722"
                           y3="1.82268"
                           yFract="0.20319189"
                           z3="8.70436"
                           zFract="0.38987985"/>
                     <atom elementType="H"
                           id="a67"
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                           xFract="0.22070777"
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" 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 a44" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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 a57" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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="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 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8Cu64I">
                     <atomArray count="8 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="73">0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="73">0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="73">0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="73">0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-116.06721710</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-116.04589609</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-116.06011010</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4309</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3378080E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <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="1.05191"
                        xFract="0.06718702"
                        y3="0.62119"
                        yFract="0.0692501"
                        z3="5.37664"
                        zFract="0.24943362"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.37547"
                        xFract="0.06985346"
                        y3="2.87713"
                        yFract="0.3207417"
                        z3="5.51623"
                        zFract="0.24842841"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63453"
                        xFract="0.31809033"
                        y3="0.59858"
                        yFract="0.06672954"
                        z3="5.5335"
                        zFract="0.24941508"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9347"
                        xFract="0.31801434"
                        y3="2.86319"
                        yFract="0.31918767"
                        z3="5.68069"
                        zFract="0.24882123"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20342"
                        xFract="0.14324049"
                        y3="1.25609"
                        yFract="0.14002858"
                        z3="7.61126"
                        zFract="0.35041199"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50085"
                        xFract="0.144093"
                        y3="3.49921"
                        yFract="0.39009101"
                        z3="7.84037"
                        zFract="0.35372442"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81314"
                        xFract="0.39844378"
                        y3="1.20322"
                        yFract="0.13413465"
                        z3="7.72691"
                        zFract="0.34842276"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09727"
                        xFract="0.39512581"
                        y3="3.49829"
                        yFract="0.38998845"
                        z3="7.99784"
                        zFract="0.3536586"/>
                  <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="3.63719"
                        xFract="0.06918324"
                        y3="5.08551"
                        yFract="0.56693132"
                        z3="5.76656"
                        zFract="0.25290242"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.9286"
                        xFract="0.07063831"
                        y3="7.3073"
                        yFract="0.81461589"
                        z3="5.80888"
                        zFract="0.24746078"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21399"
                        xFract="0.31829673"
                        y3="5.0850"
                        yFract="0.56687446"
                        z3="5.92419"
                        zFract="0.25290008"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.5144"
                        xFract="0.31881757"
                        y3="7.33928"
                        yFract="0.81818101"
                        z3="5.94932"
                        zFract="0.2465677"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.78812"
                        xFract="0.14160611"
                        y3="5.78478"
                        yFract="0.64488576"
                        z3="8.11336"
                        zFract="0.3590642"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08939"
                        xFract="0.14223285"
                        y3="8.03865"
                        yFract="0.89614659"
                        z3="7.97486"
                        zFract="0.34501494"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39626"
                        xFract="0.39436546"
                        y3="5.77317"
                        yFract="0.64359148"
                        z3="8.12446"
                        zFract="0.35208113"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67171"
                        xFract="0.39463038"
                        y3="7.98861"
                        yFract="0.89056815"
                        z3="8.17935"
                        zFract="0.34728882"/>
                  <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="6.24442"
                        xFract="0.57040689"
                        y3="0.59799"
                        yFract="0.06666377"
                        z3="5.69256"
                        zFract="0.24938481"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.49692"
                        xFract="0.56497989"
                        y3="2.87598"
                        yFract="0.3206135"
                        z3="5.82836"
                        zFract="0.24836913"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82893"
                        xFract="0.81900621"
                        y3="0.62016"
                        yFract="0.06913527"
                        z3="5.85157"
                        zFract="0.24938741"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.11138"
                        xFract="0.81817524"
                        y3="2.86752"
                        yFract="0.31967038"
                        z3="5.95217"
                        zFract="0.24667679"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.41654"
                        xFract="0.64725592"
                        y3="1.25444"
                        yFract="0.13984464"
                        z3="7.92649"
                        zFract="0.35023519"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68606"
                        xFract="0.64371738"
                        y3="3.52805"
                        yFract="0.39330609"
                        z3="8.01674"
                        zFract="0.34703004"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98065"
                        xFract="0.89312973"
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         </module>
      </module>
   </module>
</module>
