<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-04T17:41:13.000</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="1.04920072"
                        xFract="0.06755926"
                        y3="0.60977054"
                        yFract="0.06797706"
                        z3="5.38178791"
                        zFract="0.24970323"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34656997"
                        xFract="0.06761717"
                        y3="2.86709394"
                        yFract="0.31962288"
                        z3="5.54114334"
                        zFract="0.24970322"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66098917"
                        xFract="0.32015929"
                        y3="0.60738051"
                        yFract="0.06771062"
                        z3="5.53238678"
                        zFract="0.24927155"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93763356"
                        xFract="0.31874871"
                        y3="2.85507203"
                        yFract="0.31828268"
                        z3="5.66716261"
                        zFract="0.24818851"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20591119"
                        xFract="0.14080375"
                        y3="1.30430707"
                        yFract="0.14540381"
                        z3="7.50972526"
                        zFract="0.34553695"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.49369157"
                        xFract="0.14179052"
                        y3="3.52821202"
                        yFract="0.39332415"
                        z3="7.73084599"
                        zFract="0.34853263"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81270102"
                        xFract="0.39434515"
                        y3="1.27626368"
                        yFract="0.14227754"
                        z3="7.72003435"
                        zFract="0.34797785"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11183441"
                        xFract="0.39401506"
                        y3="3.54364505"
                        yFract="0.39504462"
                        z3="7.8808869"
                        zFract="0.34802654"/>
                  <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="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="3.62871325"
                        xFract="0.06812224"
                        y3="5.08986066"
                        yFract="0.56741633"
                        z3="5.6970447"
                        zFract="0.249642"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.24434231"
                        xFract="0.56890773"
                        y3="0.62485149"
                        yFract="0.06965828"
                        z3="5.71771129"
                        zFract="0.25052605"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.9283244"
                        xFract="0.06818188"
                        y3="7.35105544"
                        yFract="0.81949373"
                        z3="5.85689716"
                        zFract="0.24965249"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.52719301"
                        xFract="0.56799473"
                        y3="2.87438612"
                        yFract="0.32043581"
                        z3="5.8570417"
                        zFract="0.24963677"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.23138211"
                        xFract="0.31946807"
                        y3="5.09418145"
                        yFract="0.56789801"
                        z3="5.85377094"
                        zFract="0.24951433"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.81321624"
                        xFract="0.81869312"
                        y3="0.59844481"
                        yFract="0.06671447"
                        z3="5.82802539"
                        zFract="0.2483589"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.51531928"
                        xFract="0.31863306"
                        y3="7.34420289"
                        yFract="0.81872981"
                        z3="5.98336571"
                        zFract="0.24816207"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.11310767"
                        xFract="0.81886436"
                        y3="2.85811778"
                        yFract="0.31862222"
                        z3="5.95906821"
                        zFract="0.24701276"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.81167113"
                        xFract="0.14449801"
                        y3="5.77369892"
                        yFract="0.64365044"
                        z3="7.82369763"
                        zFract="0.34535729"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.42405795"
                        xFract="0.64507532"
                        y3="1.30679479"
                        yFract="0.14568114"
                        z3="7.88040525"
                        zFract="0.34795318"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.0820696"
                        xFract="0.141577"
                        y3="8.03771771"
                        yFract="0.89604266"
                        z3="8.04904085"
                        zFract="0.34853522"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="8.70776373"
                        xFract="0.64650637"
                        y3="3.51560641"
                        yFract="0.39191888"
                        z3="8.15401563"
                        zFract="0.35346069"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.38572337"
                        xFract="0.39405861"
                        y3="5.76035426"
                        yFract="0.64216278"
                        z3="8.03495994"
                        zFract="0.34791305"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="9.99036048"
                        xFract="0.89463632"
                        y3="1.27995278"
                        yFract="0.1426888"
                        z3="8.04122738"
                        zFract="0.34817561"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.68742273"
                        xFract="0.39412231"
                        y3="8.02511094"
                        yFract="0.89463726"
                        z3="8.19640657"
                        zFract="0.34798673"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.28763992"
                        xFract="0.8948794"
                        y3="3.53378532"
                        yFract="0.39394546"
                        z3="8.19953107"
                        zFract="0.3481321"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.79759743"
                        xFract="0.56787807"
                        y3="5.08791475"
                        yFract="0.5671994"
                        z3="6.01222023"
                        zFract="0.24959077"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09436314"
                        xFract="0.56876197"
                        y3="7.32931319"
                        yFract="0.81706991"
                        z3="6.190522"
                        zFract="0.25051241"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40783227"
                        xFract="0.81862462"
                        y3="5.11619764"
                        yFract="0.57035237"
                        z3="6.14571979"
                        zFract="0.24830612"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68466011"
                        xFract="0.81838585"
                        y3="7.34310664"
                        yFract="0.8186076"
                        z3="6.304383"
                        zFract="0.24838354"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97594743"
                        xFract="0.64498609"
                        y3="5.75054566"
                        yFract="0.64106932"
                        z3="8.19166122"
                        zFract="0.34784371"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.25615112"
                        xFract="0.64248533"
                        y3="8.02406483"
                        yFract="0.89452064"
                        z3="8.34861572"
                        zFract="0.34775298"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.57489135"
                        xFract="0.89536545"
                        y3="5.76578645"
                        yFract="0.64276836"
                        z3="8.35337476"
                        zFract="0.3479437"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.86424253"
                        xFract="0.895202"
                        y3="8.0131388"
                        yFract="0.89330261"
                        z3="8.51327423"
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                  <atom elementType="I"
                        id="a65"
                        x3="4.67061777"
                        xFract="0.30168931"
                        y3="2.69747469"
                        yFract="0.30071377"
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                        y3="7.19238319"
                        yFract="0.80180499"
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                        x3="8.63092694"
                        xFract="0.72663713"
                        y3="1.93886598"
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                        z3="8.92907785"
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
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                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
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               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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            </module>
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                  <crystal>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
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                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           x3="6.35905"
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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"
                           zFract="0.15000389"/>
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                           yFract="0.067977"
                           z3="5.38179"
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                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
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                           id="a11"
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                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
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                           id="a12"
                           x3="4.93763"
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                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
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                           id="a13"
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                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
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                           z3="7.73085"
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                           id="a15"
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                           z3="7.72003"
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                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a68" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62871"
                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
                           zFract="0.24964179"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24434"
                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
                           zFract="0.250526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92832"
                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
                           zFract="0.24963669"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23138"
                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
                           zFract="0.24951429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81322"
                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.04904"
                           zFract="0.34853517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70776"
                           xFract="0.64650581"
                           y3="3.51561"
                           yFract="0.39191928"
                           z3="8.15402"
                           zFract="0.3534609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38572"
                           xFract="0.39405852"
                           y3="5.76035"
                           yFract="0.64216231"
                           z3="8.03496"
                           zFract="0.34791307"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99036"
                           xFract="0.89463643"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04123"
                           zFract="0.34817574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68742"
                           xFract="0.3941221"
                           y3="8.02511"
                           yFract="0.89463716"
                           z3="8.19641"
                           zFract="0.3479869"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28764"
                           xFract="0.89487915"
                           y3="3.53379"
                           yFract="0.39394598"
                           z3="8.19953"
                           zFract="0.34813204"/>
                     <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="8.7976"
                           xFract="0.56787858"
                           y3="5.08791"
                           yFract="0.56719887"
                           z3="6.01222"
                           zFract="0.24959076"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09436"
                           xFract="0.56876184"
                           y3="7.32931"
                           yFract="0.81706955"
                           z3="6.19052"
                           zFract="0.25051233"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40783"
                           xFract="0.81862427"
                           y3="5.1162"
                           yFract="0.57035263"
                           z3="6.14572"
                           zFract="0.24830613"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68466"
                           xFract="0.81838565"
                           y3="7.34311"
                           yFract="0.81860797"
                           z3="6.30438"
                           zFract="0.24838339"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97595"
                           xFract="0.6449861"
                           y3="5.75055"
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
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                           z3="5.53239"
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                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a68" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62871"
                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
                           zFract="0.24964179"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24434"
                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
                           zFract="0.250526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92832"
                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
                           zFract="0.24963669"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23138"
                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
                           zFract="0.24951429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81322"
                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.04904"
                           zFract="0.34853517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70776"
                           xFract="0.64650581"
                           y3="3.51561"
                           yFract="0.39191928"
                           z3="8.15402"
                           zFract="0.3534609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38572"
                           xFract="0.39405852"
                           y3="5.76035"
                           yFract="0.64216231"
                           z3="8.03496"
                           zFract="0.34791307"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99036"
                           xFract="0.89463643"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04123"
                           zFract="0.34817574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68742"
                           xFract="0.3941221"
                           y3="8.02511"
                           yFract="0.89463716"
                           z3="8.19641"
                           zFract="0.3479869"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28764"
                           xFract="0.89487915"
                           y3="3.53379"
                           yFract="0.39394598"
                           z3="8.19953"
                           zFract="0.34813204"/>
                     <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="8.7976"
                           xFract="0.56787858"
                           y3="5.08791"
                           yFract="0.56719887"
                           z3="6.01222"
                           zFract="0.24959076"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09436"
                           xFract="0.56876184"
                           y3="7.32931"
                           yFract="0.81706955"
                           z3="6.19052"
                           zFract="0.25051233"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40783"
                           xFract="0.81862427"
                           y3="5.1162"
                           yFract="0.57035263"
                           z3="6.14572"
                           zFract="0.24830613"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68466"
                           xFract="0.81838565"
                           y3="7.34311"
                           yFract="0.81860797"
                           z3="6.30438"
                           zFract="0.24838339"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97595"
                           xFract="0.6449861"
                           y3="5.75055"
                           yFract="0.6410698"
                           z3="8.19166"
                           zFract="0.34784364"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25615"
                           xFract="0.64248549"
                           y3="8.02406"
                           yFract="0.8945201"
                           z3="8.34862"
                           zFract="0.34775319"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57489"
                           xFract="0.89536512"
                           y3="5.76579"
                           yFract="0.64276876"
                           z3="8.35337"
                           zFract="0.34794347"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86424"
                           xFract="0.89520169"
                           y3="8.01314"
                           yFract="0.89330274"
                           z3="8.51327"
                           zFract="0.34800894"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.67062"
                           xFract="0.30057916"
                           y3="2.71747"
                           yFract="0.30294284"
                           z3="10.03652"
                           zFract="0.4552022"/>
                     <atom elementType="I"
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                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62871"
                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
                           zFract="0.24964179"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24434"
                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
                           zFract="0.250526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92832"
                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
                           zFract="0.24963669"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23138"
                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
                           zFract="0.24951429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81322"
                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.04904"
                           zFract="0.34853517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70776"
                           xFract="0.64650581"
                           y3="3.51561"
                           yFract="0.39191928"
                           z3="8.15402"
                           zFract="0.3534609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38572"
                           xFract="0.39405852"
                           y3="5.76035"
                           yFract="0.64216231"
                           z3="8.03496"
                           zFract="0.34791307"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99036"
                           xFract="0.89463643"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04123"
                           zFract="0.34817574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68742"
                           xFract="0.3941221"
                           y3="8.02511"
                           yFract="0.89463716"
                           z3="8.19641"
                           zFract="0.3479869"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28764"
                           xFract="0.89487915"
                           y3="3.53379"
                           yFract="0.39394598"
                           z3="8.19953"
                           zFract="0.34813204"/>
                     <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="8.7976"
                           xFract="0.56787858"
                           y3="5.08791"
                           yFract="0.56719887"
                           z3="6.01222"
                           zFract="0.24959076"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09436"
                           xFract="0.56876184"
                           y3="7.32931"
                           yFract="0.81706955"
                           z3="6.19052"
                           zFract="0.25051233"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40783"
                           xFract="0.81862427"
                           y3="5.1162"
                           yFract="0.57035263"
                           z3="6.14572"
                           zFract="0.24830613"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68466"
                           xFract="0.81838565"
                           y3="7.34311"
                           yFract="0.81860797"
                           z3="6.30438"
                           zFract="0.24838339"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97595"
                           xFract="0.6449861"
                           y3="5.75055"
                           yFract="0.6410698"
                           z3="8.19166"
                           zFract="0.34784364"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25615"
                           xFract="0.64248549"
                           y3="8.02406"
                           yFract="0.8945201"
                           z3="8.34862"
                           zFract="0.34775319"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57489"
                           xFract="0.89536512"
                           y3="5.76579"
                           yFract="0.64276876"
                           z3="8.35337"
                           zFract="0.34794347"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86424"
                           xFract="0.89520169"
                           y3="8.01314"
                           yFract="0.89330274"
                           z3="8.51327"
                           zFract="0.34800894"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.67062"
                           xFract="0.30168979"
                           y3="2.69747"
                           yFract="0.30071325"
                           z3="10.05652"
                           zFract="0.4561786"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.24369"
                           xFract="0.30134402"
                           y3="7.18271"
                           yFract="0.80072662"
                           z3="10.35101"
                           zFract="0.45514821"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.40554"
                           xFract="0.79977485"
                           y3="7.19238"
                           yFract="0.80180463"
                           z3="10.66441"
                           zFract="0.45501416"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.63093"
                           xFract="0.7266372"
                           y3="1.93887"
                           yFract="0.21614472"
                           z3="8.92908"
                           zFract="0.39285969"/>
                     <atom elementType="H"
                           id="a69"
                           x3="9.98179"
                           xFract="0.72676765"
                           y3="4.2880"
                           yFract="0.47802511"
                           z3="9.09223"
                           zFract="0.39273091"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                  <formula concise="H2Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.49343384"
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                           yFract="0.31962244"
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                           y3="0.60738"
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                           z3="5.53239"
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                           yFract="0.31828245"
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                           yFract="0.39332392"
                           z3="7.73085"
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                           z3="7.72003"
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                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62871"
                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
                           zFract="0.24964179"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24434"
                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
                           zFract="0.250526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92832"
                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
                           zFract="0.24963669"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23138"
                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
                           zFract="0.24951429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81322"
                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.04904"
                           zFract="0.34853517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70776"
                           xFract="0.64650581"
                           y3="3.51561"
                           yFract="0.39191928"
                           z3="8.15402"
                           zFract="0.3534609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38572"
                           xFract="0.39405852"
                           y3="5.76035"
                           yFract="0.64216231"
                           z3="8.03496"
                           zFract="0.34791307"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99036"
                           xFract="0.89463643"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04123"
                           zFract="0.34817574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68742"
                           xFract="0.3941221"
                           y3="8.02511"
                           yFract="0.89463716"
                           z3="8.19641"
                           zFract="0.3479869"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28764"
                           xFract="0.89487915"
                           y3="3.53379"
                           yFract="0.39394598"
                           z3="8.19953"
                           zFract="0.34813204"/>
                     <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="8.7976"
                           xFract="0.56787858"
                           y3="5.08791"
                           yFract="0.56719887"
                           z3="6.01222"
                           zFract="0.24959076"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09436"
                           xFract="0.56876184"
                           y3="7.32931"
                           yFract="0.81706955"
                           z3="6.19052"
                           zFract="0.25051233"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40783"
                           xFract="0.81862427"
                           y3="5.1162"
                           yFract="0.57035263"
                           z3="6.14572"
                           zFract="0.24830613"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68466"
                           xFract="0.81838565"
                           y3="7.34311"
                           yFract="0.81860797"
                           z3="6.30438"
                           zFract="0.24838339"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97595"
                           xFract="0.6449861"
                           y3="5.75055"
                           yFract="0.6410698"
                           z3="8.19166"
                           zFract="0.34784364"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25615"
                           xFract="0.64248549"
                           y3="8.02406"
                           yFract="0.8945201"
                           z3="8.34862"
                           zFract="0.34775319"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57489"
                           xFract="0.89536512"
                           y3="5.76579"
                           yFract="0.64276876"
                           z3="8.35337"
                           zFract="0.34794347"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86424"
                           xFract="0.89520169"
                           y3="8.01314"
                           yFract="0.89330274"
                           z3="8.51327"
                           zFract="0.34800894"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.67062"
                           xFract="0.30168979"
                           y3="2.69747"
                           yFract="0.30071325"
                           z3="10.03652"
                           zFract="0.4552356"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.26369"
                           xFract="0.30327731"
                           y3="7.18271"
                           yFract="0.80072662"
                           z3="10.35101"
                           zFract="0.4550905"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.40554"
                           xFract="0.79977485"
                           y3="7.19238"
                           yFract="0.80180463"
                           z3="10.66441"
                           zFract="0.45501416"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.63093"
                           xFract="0.7266372"
                           y3="1.93887"
                           yFract="0.21614472"
                           z3="8.92908"
                           zFract="0.39285969"/>
                     <atom elementType="H"
                           id="a69"
                           x3="9.98179"
                           xFract="0.72676765"
                           y3="4.2880"
                           yFract="0.47802511"
                           z3="9.09223"
                           zFract="0.39273091"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H2Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <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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                           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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                           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"
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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="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
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                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
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                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
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                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
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                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
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                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
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                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
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                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           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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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="3.75345"
                           yFract="0.41843362"
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                           yFract="0.16843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.41843362"
                           z3="1.90692"
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                           y3="6.66878"
                           yFract="0.74343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           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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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
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                           zFract="0.1500042"/>
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                           yFract="0.49343384"
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                           y3="5.08986"
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                           yFract="0.06965811"
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                           xFract="0.0681812"
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                           yFract="0.81949424"
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                           zFract="0.24965263"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62871"
                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
                           zFract="0.24964179"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24434"
                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
                           zFract="0.250526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92832"
                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
                           zFract="0.24963669"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23138"
                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
                           zFract="0.24951429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81322"
                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.04904"
                           zFract="0.34853517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70776"
                           xFract="0.64650581"
                           y3="3.51561"
                           yFract="0.39191928"
                           z3="8.15402"
                           zFract="0.3534609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38572"
                           xFract="0.39405852"
                           y3="5.76035"
                           yFract="0.64216231"
                           z3="8.03496"
                           zFract="0.34791307"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99036"
                           xFract="0.89463643"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04123"
                           zFract="0.34817574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68742"
                           xFract="0.3941221"
                           y3="8.02511"
                           yFract="0.89463716"
                           z3="8.19641"
                           zFract="0.3479869"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28764"
                           xFract="0.89487915"
                           y3="3.53379"
                           yFract="0.39394598"
                           z3="8.19953"
                           zFract="0.34813204"/>
                     <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"/>
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                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
                           x3="8.7976"
                           xFract="0.56787858"
                           y3="5.08791"
                           yFract="0.56719887"
                           z3="6.01222"
                           zFract="0.24959076"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09436"
                           xFract="0.56876184"
                           y3="7.32931"
                           yFract="0.81706955"
                           z3="6.19052"
                           zFract="0.25051233"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40783"
                           xFract="0.81862427"
                           y3="5.1162"
                           yFract="0.57035263"
                           z3="6.14572"
                           zFract="0.24830613"/>
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                           id="a60"
                           x3="12.68466"
                           xFract="0.81838565"
                           y3="7.34311"
                           yFract="0.81860797"
                           z3="6.30438"
                           zFract="0.24838339"/>
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                           x3="9.97595"
                           xFract="0.6449861"
                           y3="5.75055"
                           yFract="0.6410698"
                           z3="8.19166"
                           zFract="0.34784364"/>
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                           id="a62"
                           x3="11.25615"
                           xFract="0.64248549"
                           y3="8.02406"
                           yFract="0.8945201"
                           z3="8.34862"
                           zFract="0.34775319"/>
                     <atom elementType="Cu"
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                           x3="12.57489"
                           xFract="0.89536512"
                           y3="5.76579"
                           yFract="0.64276876"
                           z3="8.35337"
                           zFract="0.34794347"/>
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                           x3="13.86424"
                           xFract="0.89520169"
                           y3="8.01314"
                           yFract="0.89330274"
                           z3="8.51327"
                           zFract="0.34800894"/>
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                           x3="4.67062"
                           xFract="0.30168979"
                           y3="2.69747"
                           yFract="0.30071325"
                           z3="10.03652"
                           zFract="0.4552356"/>
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                           xFract="0.3002334"
                           y3="7.20271"
                           yFract="0.80295622"
                           z3="10.35101"
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                           xFract="0.79977485"
                           y3="7.19238"
                           yFract="0.80180463"
                           z3="10.66441"
                           zFract="0.45501416"/>
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                           x3="8.63093"
                           xFract="0.7266372"
                           y3="1.93887"
                           yFract="0.21614472"
                           z3="8.92908"
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                           xFract="0.72676765"
                           y3="4.2880"
                           yFract="0.47802511"
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H2Cu64I3">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           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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                           x3="5.06107"
                           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="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
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                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
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                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
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                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
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                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           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"/>
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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="9.07124"
                           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"
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           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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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           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="0.74343323"
                           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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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
                           zFract="0.24964179"/>
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                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
                           zFract="0.250526"/>
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                           x3="4.92832"
                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
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                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
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                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
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                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
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                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
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                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.14">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           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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                           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"
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                           x3="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
                     <atom elementType="Cu"
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                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
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                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
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                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           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="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           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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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
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                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
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                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
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                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
                           zFract="0.24963669"/>
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                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
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                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
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                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
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                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
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                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
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                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.04904"
                           zFract="0.34853517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70776"
                           xFract="0.64650581"
                           y3="3.51561"
                           yFract="0.39191928"
                           z3="8.15402"
                           zFract="0.3534609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38572"
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
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               <molecule id="calculation.position.16">
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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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                           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="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="3.62871"
                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
                           zFract="0.24964179"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24434"
                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
                           zFract="0.250526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92832"
                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
                           zFract="0.24963669"/>
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                           id="a37"
                           x3="6.23138"
                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
                           zFract="0.24951429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81322"
                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.04904"
                           zFract="0.34853517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70776"
                           xFract="0.64650581"
                           y3="3.51561"
                           yFract="0.39191928"
                           z3="8.15402"
                           zFract="0.3534609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38572"
                           xFract="0.39405852"
                           y3="5.76035"
                           yFract="0.64216231"
                           z3="8.03496"
                           zFract="0.34791307"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99036"
                           xFract="0.89463643"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04123"
                           zFract="0.34817574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68742"
                           xFract="0.3941221"
                           y3="8.02511"
                           yFract="0.89463716"
                           z3="8.19641"
                           zFract="0.3479869"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28764"
                           xFract="0.89487915"
                           y3="3.53379"
                           yFract="0.39394598"
                           z3="8.19953"
                           zFract="0.34813204"/>
                     <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"
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62871"
                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
                           zFract="0.24964179"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24434"
                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
                           zFract="0.250526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92832"
                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
                           zFract="0.24963669"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23138"
                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
                           zFract="0.24951429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81322"
                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.04904"
                           zFract="0.34853517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70776"
                           xFract="0.64650581"
                           y3="3.51561"
                           yFract="0.39191928"
                           z3="8.15402"
                           zFract="0.3534609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38572"
                           xFract="0.39405852"
                           y3="5.76035"
                           yFract="0.64216231"
                           z3="8.03496"
                           zFract="0.34791307"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99036"
                           xFract="0.89463643"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04123"
                           zFract="0.34817574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68742"
                           xFract="0.3941221"
                           y3="8.02511"
                           yFract="0.89463716"
                           z3="8.19641"
                           zFract="0.3479869"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28764"
                           xFract="0.89487915"
                           y3="3.53379"
                           yFract="0.39394598"
                           z3="8.19953"
                           zFract="0.34813204"/>
                     <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"
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a68" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62871"
                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
                           zFract="0.24964179"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24434"
                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
                           zFract="0.250526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92832"
                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
                           zFract="0.24963669"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23138"
                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
                           zFract="0.24951429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81322"
                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.04904"
                           zFract="0.34853517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70776"
                           xFract="0.64650581"
                           y3="3.51561"
                           yFract="0.39191928"
                           z3="8.15402"
                           zFract="0.3534609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38572"
                           xFract="0.39405852"
                           y3="5.76035"
                           yFract="0.64216231"
                           z3="8.03496"
                           zFract="0.34791307"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99036"
                           xFract="0.89463643"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04123"
                           zFract="0.34817574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68742"
                           xFract="0.3941221"
                           y3="8.02511"
                           yFract="0.89463716"
                           z3="8.19641"
                           zFract="0.3479869"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28764"
                           xFract="0.89487915"
                           y3="3.53379"
                           yFract="0.39394598"
                           z3="8.19953"
                           zFract="0.34813204"/>
                     <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="8.7976"
                           xFract="0.56787858"
                           y3="5.08791"
                           yFract="0.56719887"
                           z3="6.01222"
                           zFract="0.24959076"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09436"
                           xFract="0.56876184"
                           y3="7.32931"
                           yFract="0.81706955"
                           z3="6.19052"
                           zFract="0.25051233"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40783"
                           xFract="0.81862427"
                           y3="5.1162"
                           yFract="0.57035263"
                           z3="6.14572"
                           zFract="0.24830613"/>
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                           y3="0.60738"
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                           z3="5.53239"
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                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a68" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62871"
                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
                           zFract="0.24964179"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24434"
                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
                           zFract="0.250526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92832"
                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
                           zFract="0.24963669"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23138"
                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
                           zFract="0.24951429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81322"
                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.04904"
                           zFract="0.34853517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70776"
                           xFract="0.64650581"
                           y3="3.51561"
                           yFract="0.39191928"
                           z3="8.15402"
                           zFract="0.3534609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38572"
                           xFract="0.39405852"
                           y3="5.76035"
                           yFract="0.64216231"
                           z3="8.03496"
                           zFract="0.34791307"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99036"
                           xFract="0.89463643"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04123"
                           zFract="0.34817574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68742"
                           xFract="0.3941221"
                           y3="8.02511"
                           yFract="0.89463716"
                           z3="8.19641"
                           zFract="0.3479869"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28764"
                           xFract="0.89487915"
                           y3="3.53379"
                           yFract="0.39394598"
                           z3="8.19953"
                           zFract="0.34813204"/>
                     <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="8.7976"
                           xFract="0.56787858"
                           y3="5.08791"
                           yFract="0.56719887"
                           z3="6.01222"
                           zFract="0.24959076"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09436"
                           xFract="0.56876184"
                           y3="7.32931"
                           yFract="0.81706955"
                           z3="6.19052"
                           zFract="0.25051233"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40783"
                           xFract="0.81862427"
                           y3="5.1162"
                           yFract="0.57035263"
                           z3="6.14572"
                           zFract="0.24830613"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68466"
                           xFract="0.81838565"
                           y3="7.34311"
                           yFract="0.81860797"
                           z3="6.30438"
                           zFract="0.24838339"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97595"
                           xFract="0.6449861"
                           y3="5.75055"
                           yFract="0.6410698"
                           z3="8.19166"
                           zFract="0.34784364"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25615"
                           xFract="0.64248549"
                           y3="8.02406"
                           yFract="0.8945201"
                           z3="8.34862"
                           zFract="0.34775319"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57489"
                           xFract="0.89536512"
                           y3="5.76579"
                           yFract="0.64276876"
                           z3="8.35337"
                           zFract="0.34794347"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86424"
                           xFract="0.89520169"
                           y3="8.01314"
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                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62871"
                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
                           zFract="0.24964179"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24434"
                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
                           zFract="0.250526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92832"
                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
                           zFract="0.24963669"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23138"
                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
                           zFract="0.24951429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81322"
                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.04904"
                           zFract="0.34853517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70776"
                           xFract="0.64650581"
                           y3="3.51561"
                           yFract="0.39191928"
                           z3="8.15402"
                           zFract="0.3534609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38572"
                           xFract="0.39405852"
                           y3="5.76035"
                           yFract="0.64216231"
                           z3="8.03496"
                           zFract="0.34791307"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99036"
                           xFract="0.89463643"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04123"
                           zFract="0.34817574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68742"
                           xFract="0.3941221"
                           y3="8.02511"
                           yFract="0.89463716"
                           z3="8.19641"
                           zFract="0.3479869"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28764"
                           xFract="0.89487915"
                           y3="3.53379"
                           yFract="0.39394598"
                           z3="8.19953"
                           zFract="0.34813204"/>
                     <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="8.7976"
                           xFract="0.56787858"
                           y3="5.08791"
                           yFract="0.56719887"
                           z3="6.01222"
                           zFract="0.24959076"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09436"
                           xFract="0.56876184"
                           y3="7.32931"
                           yFract="0.81706955"
                           z3="6.19052"
                           zFract="0.25051233"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40783"
                           xFract="0.81862427"
                           y3="5.1162"
                           yFract="0.57035263"
                           z3="6.14572"
                           zFract="0.24830613"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68466"
                           xFract="0.81838565"
                           y3="7.34311"
                           yFract="0.81860797"
                           z3="6.30438"
                           zFract="0.24838339"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97595"
                           xFract="0.6449861"
                           y3="5.75055"
                           yFract="0.6410698"
                           z3="8.19166"
                           zFract="0.34784364"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25615"
                           xFract="0.64248549"
                           y3="8.02406"
                           yFract="0.8945201"
                           z3="8.34862"
                           zFract="0.34775319"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57489"
                           xFract="0.89536512"
                           y3="5.76579"
                           yFract="0.64276876"
                           z3="8.35337"
                           zFract="0.34794347"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86424"
                           xFract="0.89520169"
                           y3="8.01314"
                           yFract="0.89330274"
                           z3="8.51327"
                           zFract="0.34800894"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.67062"
                           xFract="0.30168979"
                           y3="2.69747"
                           yFract="0.30071325"
                           z3="10.03652"
                           zFract="0.4552356"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.24369"
                           xFract="0.30134402"
                           y3="7.18271"
                           yFract="0.80072662"
                           z3="10.35101"
                           zFract="0.45514821"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.40554"
                           xFract="0.79977485"
                           y3="7.19238"
                           yFract="0.80180463"
                           z3="10.66441"
                           zFract="0.45501416"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.63093"
                           xFract="0.72774782"
                           y3="1.91887"
                           yFract="0.21391512"
                           z3="8.92908"
                           zFract="0.39289309"/>
                     <atom elementType="H"
                           id="a69"
                           x3="9.98179"
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                     <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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62871"
                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
                           zFract="0.24964179"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24434"
                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
                           zFract="0.250526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92832"
                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
                           zFract="0.24963669"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23138"
                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
                           zFract="0.24951429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81322"
                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.04904"
                           zFract="0.34853517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70776"
                           xFract="0.64650581"
                           y3="3.51561"
                           yFract="0.39191928"
                           z3="8.15402"
                           zFract="0.3534609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38572"
                           xFract="0.39405852"
                           y3="5.76035"
                           yFract="0.64216231"
                           z3="8.03496"
                           zFract="0.34791307"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99036"
                           xFract="0.89463643"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04123"
                           zFract="0.34817574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68742"
                           xFract="0.3941221"
                           y3="8.02511"
                           yFract="0.89463716"
                           z3="8.19641"
                           zFract="0.3479869"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28764"
                           xFract="0.89487915"
                           y3="3.53379"
                           yFract="0.39394598"
                           z3="8.19953"
                           zFract="0.34813204"/>
                     <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="8.7976"
                           xFract="0.56787858"
                           y3="5.08791"
                           yFract="0.56719887"
                           z3="6.01222"
                           zFract="0.24959076"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09436"
                           xFract="0.56876184"
                           y3="7.32931"
                           yFract="0.81706955"
                           z3="6.19052"
                           zFract="0.25051233"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40783"
                           xFract="0.81862427"
                           y3="5.1162"
                           yFract="0.57035263"
                           z3="6.14572"
                           zFract="0.24830613"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68466"
                           xFract="0.81838565"
                           y3="7.34311"
                           yFract="0.81860797"
                           z3="6.30438"
                           zFract="0.24838339"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97595"
                           xFract="0.6449861"
                           y3="5.75055"
                           yFract="0.6410698"
                           z3="8.19166"
                           zFract="0.34784364"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25615"
                           xFract="0.64248549"
                           y3="8.02406"
                           yFract="0.8945201"
                           z3="8.34862"
                           zFract="0.34775319"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57489"
                           xFract="0.89536512"
                           y3="5.76579"
                           yFract="0.64276876"
                           z3="8.35337"
                           zFract="0.34794347"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86424"
                           xFract="0.89520169"
                           y3="8.01314"
                           yFract="0.89330274"
                           z3="8.51327"
                           zFract="0.34800894"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.67062"
                           xFract="0.30168979"
                           y3="2.69747"
                           yFract="0.30071325"
                           z3="10.03652"
                           zFract="0.4552356"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.24369"
                           xFract="0.30134402"
                           y3="7.18271"
                           yFract="0.80072662"
                           z3="10.35101"
                           zFract="0.45514821"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.40554"
                           xFract="0.79977485"
                           y3="7.19238"
                           yFract="0.80180463"
                           z3="10.66441"
                           zFract="0.45501416"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.63093"
                           xFract="0.7266372"
                           y3="1.93887"
                           yFract="0.21614472"
                           z3="8.90908"
                           zFract="0.39191669"/>
                     <atom elementType="H"
                           id="a69"
                           x3="9.98179"
                           xFract="0.72676765"
                           y3="4.2880"
                           yFract="0.47802511"
                           z3="9.09223"
                           zFract="0.39273091"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                  <formula concise="H2Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
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                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           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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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
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                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
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                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
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                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
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                           y3="1.30431"
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                           z3="7.50973"
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                           yFract="0.39332392"
                           z3="7.73085"
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                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
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                           yFract="0.39504517"
                           z3="7.88089"
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                           y3="5.99601"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.99343384"
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                           zFract="0.15000404"/>
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.49343384"
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                           yFract="0.49343384"
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62871"
                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
                           zFract="0.24964179"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24434"
                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
                           zFract="0.250526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92832"
                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
                           zFract="0.24963669"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23138"
                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
                           zFract="0.24951429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81322"
                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.04904"
                           zFract="0.34853517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70776"
                           xFract="0.64650581"
                           y3="3.51561"
                           yFract="0.39191928"
                           z3="8.15402"
                           zFract="0.3534609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38572"
                           xFract="0.39405852"
                           y3="5.76035"
                           yFract="0.64216231"
                           z3="8.03496"
                           zFract="0.34791307"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99036"
                           xFract="0.89463643"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04123"
                           zFract="0.34817574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68742"
                           xFract="0.3941221"
                           y3="8.02511"
                           yFract="0.89463716"
                           z3="8.19641"
                           zFract="0.3479869"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28764"
                           xFract="0.89487915"
                           y3="3.53379"
                           yFract="0.39394598"
                           z3="8.19953"
                           zFract="0.34813204"/>
                     <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="8.7976"
                           xFract="0.56787858"
                           y3="5.08791"
                           yFract="0.56719887"
                           z3="6.01222"
                           zFract="0.24959076"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09436"
                           xFract="0.56876184"
                           y3="7.32931"
                           yFract="0.81706955"
                           z3="6.19052"
                           zFract="0.25051233"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40783"
                           xFract="0.81862427"
                           y3="5.1162"
                           yFract="0.57035263"
                           z3="6.14572"
                           zFract="0.24830613"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68466"
                           xFract="0.81838565"
                           y3="7.34311"
                           yFract="0.81860797"
                           z3="6.30438"
                           zFract="0.24838339"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97595"
                           xFract="0.6449861"
                           y3="5.75055"
                           yFract="0.6410698"
                           z3="8.19166"
                           zFract="0.34784364"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25615"
                           xFract="0.64248549"
                           y3="8.02406"
                           yFract="0.8945201"
                           z3="8.34862"
                           zFract="0.34775319"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57489"
                           xFract="0.89536512"
                           y3="5.76579"
                           yFract="0.64276876"
                           z3="8.35337"
                           zFract="0.34794347"/>
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                           id="a64"
                           x3="13.86424"
                           xFract="0.89520169"
                           y3="8.01314"
                           yFract="0.89330274"
                           z3="8.51327"
                           zFract="0.34800894"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.67062"
                           xFract="0.30168979"
                           y3="2.69747"
                           yFract="0.30071325"
                           z3="10.03652"
                           zFract="0.4552356"/>
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                           id="a66"
                           x3="7.24369"
                           xFract="0.30134402"
                           y3="7.18271"
                           yFract="0.80072662"
                           z3="10.35101"
                           zFract="0.45514821"/>
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                           id="a67"
                           x3="12.40554"
                           xFract="0.79977485"
                           y3="7.19238"
                           yFract="0.80180463"
                           z3="10.66441"
                           zFract="0.45501416"/>
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                           id="a68"
                           x3="8.63093"
                           xFract="0.7266372"
                           y3="1.93887"
                           yFract="0.21614472"
                           z3="8.92908"
                           zFract="0.39285969"/>
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                           x3="9.96179"
                           xFract="0.72483436"
                           y3="4.2880"
                           yFract="0.47802511"
                           z3="9.09223"
                           zFract="0.39278862"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
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                           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"/>
                     <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"/>
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                           x3="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
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                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
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                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
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                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
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                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
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                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
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                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
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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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           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"/>
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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="9.07124"
                           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"
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           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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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
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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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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           x3="3.62871"
                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
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                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
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                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
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                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
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                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
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                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           yFract="0.24343384"
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                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                     <atom elementType="Cu"
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                           y3="2.86709"
                           yFract="0.31962244"
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                           zFract="0.24970307"/>
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                           z3="5.53239"
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                           xFract="0.14179048"
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                           z3="7.73085"
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                           y3="1.27626"
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                           z3="7.88089"
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                           zFract="0.05000415"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           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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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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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="a23"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a25"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
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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"
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                           z3="3.96452"
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                           yFract="0.24343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.99343285"
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                           yFract="0.49343384"
                           z3="4.1228"
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                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
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                           xFract="0.56890759"
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                           z3="5.71771"
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                           y3="7.35106"
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                           y3="0.59844"
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                           xFract="0.31863329"
                           y3="7.3442"
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                           z3="7.8237"
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                           z3="7.88041"
                           zFract="0.34795341"/>
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                           y3="8.03772"
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                           xFract="0.64650581"
                           y3="3.51561"
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H2Cu64I3">
                     <atomArray count="2 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.31">
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                     <scalar id="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"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           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="1.0492"
                           xFract="0.06755922"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.38179"
                           zFract="0.24970333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34657"
                           xFract="0.06761739"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.54114"
                           zFract="0.24970307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.3201594"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.53239"
                           zFract="0.2492717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.31874848"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.66716"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14080347"
                           y3="1.30431"
                           yFract="0.14540414"
                           z3="7.50973"
                           zFract="0.34553717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49369"
                           xFract="0.14179048"
                           y3="3.52821"
                           yFract="0.39332392"
                           z3="7.73085"
                           zFract="0.34853283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8127"
                           xFract="0.39434526"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.72003"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11183"
                           xFract="0.39401436"
                           y3="3.54365"
                           yFract="0.39504517"
                           z3="7.88089"
                           zFract="0.34802669"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62871"
                           xFract="0.06812196"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69704"
                           zFract="0.24964179"/>
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                           xFract="0.56890759"
                           y3="0.62485"
                           yFract="0.06965811"
                           z3="5.71771"
                           zFract="0.250526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92832"
                           xFract="0.0681812"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8569"
                           zFract="0.24965263"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52719"
                           xFract="0.56799422"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.85704"
                           zFract="0.24963669"/>
                     <atom elementType="Cu"
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                           x3="6.23138"
                           xFract="0.31946795"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.85377"
                           zFract="0.24951429"/>
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                           id="a38"
                           x3="8.81322"
                           xFract="0.81869375"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.82803"
                           zFract="0.24835911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51532"
                           xFract="0.31863329"
                           y3="7.3442"
                           yFract="0.81872949"
                           z3="5.98337"
                           zFract="0.24816228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11311"
                           xFract="0.81886446"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.95907"
                           zFract="0.24701283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81167"
                           xFract="0.14449784"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="7.8237"
                           zFract="0.3453574"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42406"
                           xFract="0.64507578"
                           y3="1.30679"
                           yFract="0.14568061"
                           z3="7.88041"
                           zFract="0.34795341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08207"
                           xFract="0.14157691"
                           y3="8.03772"
                           yFract="0.89604292"
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                            size="1"
                            units="nonsi:electronvolt">-96.19773951</array>
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                            units="nonsi:electronvolt">-96.18910406</array>
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                            units="nonsi:electronvolt">-1.1163</array>
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                            units="nonsi:electronvolt">-0.6277509E-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>
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                        y3="1.51089"
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         </module>
      </module>
   </module>
</module>
