<?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">2025-09-05T11:07:58.000</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="1.04455299"
                        xFract="0.0673291"
                        y3="0.6058248"
                        yFract="0.06753719"
                        z3="5.38348313"
                        zFract="0.24980316"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35622508"
                        xFract="0.06948059"
                        y3="2.85034453"
                        yFract="0.31775566"
                        z3="5.53466071"
                        zFract="0.24939768"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6291223"
                        xFract="0.31709589"
                        y3="0.60707445"
                        yFract="0.0676765"
                        z3="5.52018321"
                        zFract="0.24878862"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92183838"
                        xFract="0.31854959"
                        y3="2.83116266"
                        yFract="0.31561727"
                        z3="5.66210279"
                        zFract="0.24803545"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.16932535"
                        xFract="0.13718372"
                        y3="1.30581031"
                        yFract="0.14557139"
                        z3="7.56334315"
                        zFract="0.34816807"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.49502062"
                        xFract="0.141994"
                        y3="3.52686128"
                        yFract="0.39317357"
                        z3="7.72108067"
                        zFract="0.34807062"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81769156"
                        xFract="0.3947446"
                        y3="1.27775758"
                        yFract="0.14244408"
                        z3="7.71933478"
                        zFract="0.34792797"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.05889497"
                        xFract="0.39076475"
                        y3="3.51002325"
                        yFract="0.39129647"
                        z3="7.85947294"
                        zFract="0.34722579"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.6302078"
                        xFract="0.06708293"
                        y3="5.11117808"
                        yFract="0.56979279"
                        z3="5.691842"
                        zFract="0.24935678"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.90344918"
                        xFract="0.06755117"
                        y3="7.31911223"
                        yFract="0.81593271"
                        z3="5.84009666"
                        zFract="0.24898548"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22857567"
                        xFract="0.31864259"
                        y3="5.10416138"
                        yFract="0.56901057"
                        z3="5.82484343"
                        zFract="0.24814184"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.52812044"
                        xFract="0.32046058"
                        y3="7.33357639"
                        yFract="0.81754517"
                        z3="6.00136481"
                        zFract="0.24899153"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.78744183"
                        xFract="0.14373086"
                        y3="5.74533709"
                        yFract="0.64048867"
                        z3="7.97087512"
                        zFract="0.35241393"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.06796219"
                        xFract="0.14127702"
                        y3="8.01856257"
                        yFract="0.89390725"
                        z3="8.01279922"
                        zFract="0.34689914"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.36500845"
                        xFract="0.39122139"
                        y3="5.77538766"
                        yFract="0.6438387"
                        z3="8.11436454"
                        zFract="0.35169161"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67046625"
                        xFract="0.39258416"
                        y3="8.02329321"
                        yFract="0.89443462"
                        z3="8.2030479"
                        zFract="0.34835183"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.22584565"
                        xFract="0.56823674"
                        y3="0.60473698"
                        yFract="0.06741592"
                        z3="5.71374019"
                        zFract="0.25042578"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.50187103"
                        xFract="0.56571412"
                        y3="2.87137652"
                        yFract="0.3201003"
                        z3="5.85351584"
                        zFract="0.24954862"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81037713"
                        xFract="0.8187547"
                        y3="0.59239375"
                        yFract="0.0660399"
                        z3="5.81151075"
                        zFract="0.24759854"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08883784"
                        xFract="0.81607638"
                        y3="2.86607636"
                        yFract="0.31950944"
                        z3="5.9755006"
                        zFract="0.24784428"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.38413221"
                        xFract="0.64244815"
                        y3="1.28460484"
                        yFract="0.14320741"
                        z3="7.87184853"
                        zFract="0.347702"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.65682412"
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                        y3="3.48743152"
                        yFract="0.38877795"
                        z3="8.12497397"
                        zFract="0.35228543"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97208829"
                        xFract="0.8930502"
                        y3="1.2767086"
                        yFract="0.14232714"
                        z3="8.02357499"
                        zFract="0.34740145"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27370899"
                        xFract="0.89393533"
                        y3="3.52653611"
                        yFract="0.39313732"
                        z3="8.12920564"
                        zFract="0.34486859"/>
                  <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"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.78145718"
                        xFract="0.56696038"
                        y3="5.07634466"
                        yFract="0.56590957"
                        z3="6.04571774"
                        zFract="0.25123606"/>
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                        id="a58"
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                        z3="6.19543552"
                        zFract="0.25076368"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.37800785"
                        xFract="0.81610627"
                        y3="5.1096317"
                        yFract="0.5696204"
                        z3="6.16234062"
                        zFract="0.24918681"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67170095"
                        xFract="0.81744268"
                        y3="7.3375328"
                        yFract="0.81798623"
                        z3="6.31230433"
                        zFract="0.24880373"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96216633"
                        xFract="0.64349986"
                        y3="5.75332042"
                        yFract="0.64137865"
                        z3="8.20544604"
                        zFract="0.34852879"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26274085"
                        xFract="0.64401159"
                        y3="8.00805097"
                        yFract="0.89273542"
                        z3="8.36879765"
                        zFract="0.34871228"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.53915213"
                        xFract="0.89304519"
                        y3="5.74535727"
                        yFract="0.64049092"
                        z3="8.35038121"
                        zFract="0.3479398"/>
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                        y3="8.01118966"
                        yFract="0.89308532"
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE 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 3</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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                           z3="3.64797"
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                           y3="0.60707"
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                           z3="5.6621"
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                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <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="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
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               <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>
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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="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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"
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <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="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 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="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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="8.78146"
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 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="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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="8.78146"
                           xFract="0.56696091"
                           y3="5.07634"
                           yFract="0.56590905"
                           z3="6.04572"
                           zFract="0.25123617"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08563"
                           xFract="0.56773193"
                           y3="7.33266"
                           yFract="0.81744301"
                           z3="6.19544"
                           zFract="0.2507639"/>
                     <atom elementType="Cu"
                           id="a59"
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                           xFract="0.81610657"
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                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 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="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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="8.78146"
                           xFract="0.56696091"
                           y3="5.07634"
                           yFract="0.56590905"
                           z3="6.04572"
                           zFract="0.25123617"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08563"
                           xFract="0.56773193"
                           y3="7.33266"
                           yFract="0.81744301"
                           z3="6.19544"
                           zFract="0.2507639"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37801"
                           xFract="0.81610657"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="6.16234"
                           zFract="0.24918678"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6717"
                           xFract="0.81744274"
                           y3="7.33753"
                           yFract="0.81798592"
                           z3="6.3123"
                           zFract="0.24880353"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 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="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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="8.78146"
                           xFract="0.56696091"
                           y3="5.07634"
                           yFract="0.56590905"
                           z3="6.04572"
                           zFract="0.25123617"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08563"
                           xFract="0.56773193"
                           y3="7.33266"
                           yFract="0.81744301"
                           z3="6.19544"
                           zFract="0.2507639"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37801"
                           xFract="0.81610657"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="6.16234"
                           zFract="0.24918678"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6717"
                           xFract="0.81744274"
                           y3="7.33753"
                           yFract="0.81798592"
                           z3="6.3123"
                           zFract="0.24880353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96217"
                           xFract="0.64350024"
                           y3="5.75332"
                           yFract="0.6413786"
                           z3="8.20545"
                           zFract="0.34852897"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26274"
                           xFract="0.64401156"
                           y3="8.00805"
                           yFract="0.89273531"
                           z3="8.3688"
                           zFract="0.34871239"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="0.60707"
                           yFract="0.067676"
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                           yFract="0.31561697"
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <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="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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="8.78146"
                           xFract="0.56696091"
                           y3="5.07634"
                           yFract="0.56590905"
                           z3="6.04572"
                           zFract="0.25123617"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08563"
                           xFract="0.56773193"
                           y3="7.33266"
                           yFract="0.81744301"
                           z3="6.19544"
                           zFract="0.2507639"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37801"
                           xFract="0.81610657"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="6.16234"
                           zFract="0.24918678"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6717"
                           xFract="0.81744274"
                           y3="7.33753"
                           yFract="0.81798592"
                           z3="6.3123"
                           zFract="0.24880353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96217"
                           xFract="0.64350024"
                           y3="5.75332"
                           yFract="0.6413786"
                           z3="8.20545"
                           zFract="0.34852897"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26274"
                           xFract="0.64401156"
                           y3="8.00805"
                           yFract="0.89273531"
                           z3="8.3688"
                           zFract="0.34871239"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53915"
                           xFract="0.89304483"
                           y3="5.74536"
                           yFract="0.64049122"
                           z3="8.35038"
                           zFract="0.34793974"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8574"
                           xFract="0.89464879"
                           y3="8.01119"
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <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="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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="8.78146"
                           xFract="0.56696091"
                           y3="5.07634"
                           yFract="0.56590905"
                           z3="6.04572"
                           zFract="0.25123617"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08563"
                           xFract="0.56773193"
                           y3="7.33266"
                           yFract="0.81744301"
                           z3="6.19544"
                           zFract="0.2507639"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37801"
                           xFract="0.81610657"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="6.16234"
                           zFract="0.24918678"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6717"
                           xFract="0.81744274"
                           y3="7.33753"
                           yFract="0.81798592"
                           z3="6.3123"
                           zFract="0.24880353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96217"
                           xFract="0.64350024"
                           y3="5.75332"
                           yFract="0.6413786"
                           z3="8.20545"
                           zFract="0.34852897"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26274"
                           xFract="0.64401156"
                           y3="8.00805"
                           yFract="0.89273531"
                           z3="8.3688"
                           zFract="0.34871239"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53915"
                           xFract="0.89304483"
                           y3="5.74536"
                           yFract="0.64049122"
                           z3="8.35038"
                           zFract="0.34793974"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8574"
                           xFract="0.89464879"
                           y3="8.01119"
                           yFract="0.89308536"
                           z3="8.48744"
                           zFract="0.34681406"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.32908"
                           xFract="0.29128073"
                           y3="0.54966"
                           yFract="0.06127595"
                           z3="9.8661"
                           zFract="0.45465848"/>
                     <atom elementType="I"
                           id="a66"
                           x3="12.53602"
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <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="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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="8.78146"
                           xFract="0.56696091"
                           y3="5.07634"
                           yFract="0.56590905"
                           z3="6.04572"
                           zFract="0.25123617"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08563"
                           xFract="0.56773193"
                           y3="7.33266"
                           yFract="0.81744301"
                           z3="6.19544"
                           zFract="0.2507639"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37801"
                           xFract="0.81610657"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="6.16234"
                           zFract="0.24918678"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6717"
                           xFract="0.81744274"
                           y3="7.33753"
                           yFract="0.81798592"
                           z3="6.3123"
                           zFract="0.24880353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96217"
                           xFract="0.64350024"
                           y3="5.75332"
                           yFract="0.6413786"
                           z3="8.20545"
                           zFract="0.34852897"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26274"
                           xFract="0.64401156"
                           y3="8.00805"
                           yFract="0.89273531"
                           z3="8.3688"
                           zFract="0.34871239"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53915"
                           xFract="0.89304483"
                           y3="5.74536"
                           yFract="0.64049122"
                           z3="8.35038"
                           zFract="0.34793974"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8574"
                           xFract="0.89464879"
                           y3="8.01119"
                           yFract="0.89308536"
                           z3="8.48744"
                           zFract="0.34681406"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.32908"
                           xFract="0.29128073"
                           y3="0.54966"
                           yFract="0.06127595"
                           z3="9.8661"
                           zFract="0.45465848"/>
                     <atom elementType="I"
                           id="a66"
                           x3="12.53602"
                           xFract="0.81333889"
                           y3="7.17525"
                           yFract="0.79989499"
                           z3="10.66581"
                           zFract="0.45473228"/>
                     <atom elementType="I"
                           id="a67"
                           x3="8.67092"
                           xFract="0.56065313"
                           y3="4.99751"
                           yFract="0.5571211"
                           z3="10.41919"
                           zFract="0.4578941"/>
                     <atom elementType="H"
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <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="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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="8.78146"
                           xFract="0.56696091"
                           y3="5.07634"
                           yFract="0.56590905"
                           z3="6.04572"
                           zFract="0.25123617"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08563"
                           xFract="0.56773193"
                           y3="7.33266"
                           yFract="0.81744301"
                           z3="6.19544"
                           zFract="0.2507639"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37801"
                           xFract="0.81610657"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="6.16234"
                           zFract="0.24918678"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6717"
                           xFract="0.81744274"
                           y3="7.33753"
                           yFract="0.81798592"
                           z3="6.3123"
                           zFract="0.24880353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96217"
                           xFract="0.64350024"
                           y3="5.75332"
                           yFract="0.6413786"
                           z3="8.20545"
                           zFract="0.34852897"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26274"
                           xFract="0.64401156"
                           y3="8.00805"
                           yFract="0.89273531"
                           z3="8.3688"
                           zFract="0.34871239"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53915"
                           xFract="0.89304483"
                           y3="5.74536"
                           yFract="0.64049122"
                           z3="8.35038"
                           zFract="0.34793974"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8574"
                           xFract="0.89464879"
                           y3="8.01119"
                           yFract="0.89308536"
                           z3="8.48744"
                           zFract="0.34681406"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.32908"
                           xFract="0.29128073"
                           y3="0.54966"
                           yFract="0.06127595"
                           z3="9.8661"
                           zFract="0.45465848"/>
                     <atom elementType="I"
                           id="a66"
                           x3="12.53602"
                           xFract="0.81333889"
                           y3="7.17525"
                           yFract="0.79989499"
                           z3="10.66581"
                           zFract="0.45473228"/>
                     <atom elementType="I"
                           id="a67"
                           x3="8.67092"
                           xFract="0.56176375"
                           y3="4.97751"
                           yFract="0.55489151"
                           z3="10.43919"
                           zFract="0.4588705"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99671"
                           xFract="0.21487751"
                           y3="6.56914"
                           yFract="0.732326"
                           z3="8.89925"
                           zFract="0.39132123"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.62396"
                           xFract="0.72810417"
                           y3="1.90032"
                           yFract="0.21184717"
                           z3="8.89137"
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <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="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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="8.78146"
                           xFract="0.56696091"
                           y3="5.07634"
                           yFract="0.56590905"
                           z3="6.04572"
                           zFract="0.25123617"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08563"
                           xFract="0.56773193"
                           y3="7.33266"
                           yFract="0.81744301"
                           z3="6.19544"
                           zFract="0.2507639"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37801"
                           xFract="0.81610657"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="6.16234"
                           zFract="0.24918678"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6717"
                           xFract="0.81744274"
                           y3="7.33753"
                           yFract="0.81798592"
                           z3="6.3123"
                           zFract="0.24880353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96217"
                           xFract="0.64350024"
                           y3="5.75332"
                           yFract="0.6413786"
                           z3="8.20545"
                           zFract="0.34852897"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26274"
                           xFract="0.64401156"
                           y3="8.00805"
                           yFract="0.89273531"
                           z3="8.3688"
                           zFract="0.34871239"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53915"
                           xFract="0.89304483"
                           y3="5.74536"
                           yFract="0.64049122"
                           z3="8.35038"
                           zFract="0.34793974"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8574"
                           xFract="0.89464879"
                           y3="8.01119"
                           yFract="0.89308536"
                           z3="8.48744"
                           zFract="0.34681406"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.32908"
                           xFract="0.29128073"
                           y3="0.54966"
                           yFract="0.06127595"
                           z3="9.8661"
                           zFract="0.45465848"/>
                     <atom elementType="I"
                           id="a66"
                           x3="12.53602"
                           xFract="0.81333889"
                           y3="7.17525"
                           yFract="0.79989499"
                           z3="10.66581"
                           zFract="0.45473228"/>
                     <atom elementType="I"
                           id="a67"
                           x3="8.67092"
                           xFract="0.56176375"
                           y3="4.97751"
                           yFract="0.55489151"
                           z3="10.41919"
                           zFract="0.45792751"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.01671"
                           xFract="0.2168108"
                           y3="6.56914"
                           yFract="0.732326"
                           z3="8.89925"
                           zFract="0.39126352"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.62396"
                           xFract="0.72810417"
                           y3="1.90032"
                           yFract="0.21184717"
                           z3="8.89137"
                           zFract="0.39116617"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.71308"
                           xFract="0.22376027"
                           y3="4.17473"
                           yFract="0.4653978"
                           z3="8.75995"
                           zFract="0.39245615"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="3.64797"
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                           y3="4.42622"
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                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
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                           yFract="0.31561697"
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                           z3="7.72108"
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                           yFract="0.14244435"
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                           yFract="0.91843362"
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                           z3="1.74864"
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                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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="8.78146"
                           xFract="0.56696091"
                           y3="5.07634"
                           yFract="0.56590905"
                           z3="6.04572"
                           zFract="0.25123617"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08563"
                           xFract="0.56773193"
                           y3="7.33266"
                           yFract="0.81744301"
                           z3="6.19544"
                           zFract="0.2507639"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37801"
                           xFract="0.81610657"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="6.16234"
                           zFract="0.24918678"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6717"
                           xFract="0.81744274"
                           y3="7.33753"
                           yFract="0.81798592"
                           z3="6.3123"
                           zFract="0.24880353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96217"
                           xFract="0.64350024"
                           y3="5.75332"
                           yFract="0.6413786"
                           z3="8.20545"
                           zFract="0.34852897"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26274"
                           xFract="0.64401156"
                           y3="8.00805"
                           yFract="0.89273531"
                           z3="8.3688"
                           zFract="0.34871239"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53915"
                           xFract="0.89304483"
                           y3="5.74536"
                           yFract="0.64049122"
                           z3="8.35038"
                           zFract="0.34793974"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8574"
                           xFract="0.89464879"
                           y3="8.01119"
                           yFract="0.89308536"
                           z3="8.48744"
                           zFract="0.34681406"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.32908"
                           xFract="0.29128073"
                           y3="0.54966"
                           yFract="0.06127595"
                           z3="9.8661"
                           zFract="0.45465848"/>
                     <atom elementType="I"
                           id="a66"
                           x3="12.53602"
                           xFract="0.81333889"
                           y3="7.17525"
                           yFract="0.79989499"
                           z3="10.66581"
                           zFract="0.45473228"/>
                     <atom elementType="I"
                           id="a67"
                           x3="8.67092"
                           xFract="0.56176375"
                           y3="4.97751"
                           yFract="0.55489151"
                           z3="10.41919"
                           zFract="0.45792751"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99671"
                           xFract="0.21376689"
                           y3="6.58914"
                           yFract="0.7345556"
                           z3="8.89925"
                           zFract="0.39128782"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.62396"
                           xFract="0.72810417"
                           y3="1.90032"
                           yFract="0.21184717"
                           z3="8.89137"
                           zFract="0.39116617"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.71308"
                           xFract="0.22376027"
                           y3="4.17473"
                           yFract="0.4653978"
                           z3="8.75995"
                           zFract="0.39245615"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <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 a33" order="S"/>
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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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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.60582"
                           yFract="0.06753665"
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                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
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                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
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                           yFract="0.39317343"
                           z3="7.72108"
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                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           z3="5.82484"
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                           yFract="0.81754557"
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                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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="8.78146"
                           xFract="0.56696091"
                           y3="5.07634"
                           yFract="0.56590905"
                           z3="6.04572"
                           zFract="0.25123617"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08563"
                           xFract="0.56773193"
                           y3="7.33266"
                           yFract="0.81744301"
                           z3="6.19544"
                           zFract="0.2507639"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37801"
                           xFract="0.81610657"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="6.16234"
                           zFract="0.24918678"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6717"
                           xFract="0.81744274"
                           y3="7.33753"
                           yFract="0.81798592"
                           z3="6.3123"
                           zFract="0.24880353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96217"
                           xFract="0.64350024"
                           y3="5.75332"
                           yFract="0.6413786"
                           z3="8.20545"
                           zFract="0.34852897"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26274"
                           xFract="0.64401156"
                           y3="8.00805"
                           yFract="0.89273531"
                           z3="8.3688"
                           zFract="0.34871239"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53915"
                           xFract="0.89304483"
                           y3="5.74536"
                           yFract="0.64049122"
                           z3="8.35038"
                           zFract="0.34793974"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8574"
                           xFract="0.89464879"
                           y3="8.01119"
                           yFract="0.89308536"
                           z3="8.48744"
                           zFract="0.34681406"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.32908"
                           xFract="0.29128073"
                           y3="0.54966"
                           yFract="0.06127595"
                           z3="9.8661"
                           zFract="0.45465848"/>
                     <atom elementType="I"
                           id="a66"
                           x3="12.53602"
                           xFract="0.81333889"
                           y3="7.17525"
                           yFract="0.79989499"
                           z3="10.66581"
                           zFract="0.45473228"/>
                     <atom elementType="I"
                           id="a67"
                           x3="8.67092"
                           xFract="0.56176375"
                           y3="4.97751"
                           yFract="0.55489151"
                           z3="10.41919"
                           zFract="0.45792751"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99671"
                           xFract="0.21487751"
                           y3="6.56914"
                           yFract="0.732326"
                           z3="8.91925"
                           zFract="0.39226422"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.62396"
                           xFract="0.72810417"
                           y3="1.90032"
                           yFract="0.21184717"
                           z3="8.89137"
                           zFract="0.39116617"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.71308"
                           xFract="0.22376027"
                           y3="4.17473"
                           yFract="0.4653978"
                           z3="8.75995"
                           zFract="0.39245615"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <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 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.60582"
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                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
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                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
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                           yFract="0.31561697"
                           z3="5.6621"
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                           z3="7.56334"
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                           yFract="0.39317343"
                           z3="7.72108"
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                           yFract="0.14244435"
                           z3="7.71933"
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                           yFract="0.39129611"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           z3="5.82484"
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                           yFract="0.81754557"
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                           yFract="0.89390696"
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                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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="8.78146"
                           xFract="0.56696091"
                           y3="5.07634"
                           yFract="0.56590905"
                           z3="6.04572"
                           zFract="0.25123617"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08563"
                           xFract="0.56773193"
                           y3="7.33266"
                           yFract="0.81744301"
                           z3="6.19544"
                           zFract="0.2507639"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37801"
                           xFract="0.81610657"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="6.16234"
                           zFract="0.24918678"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6717"
                           xFract="0.81744274"
                           y3="7.33753"
                           yFract="0.81798592"
                           z3="6.3123"
                           zFract="0.24880353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96217"
                           xFract="0.64350024"
                           y3="5.75332"
                           yFract="0.6413786"
                           z3="8.20545"
                           zFract="0.34852897"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26274"
                           xFract="0.64401156"
                           y3="8.00805"
                           yFract="0.89273531"
                           z3="8.3688"
                           zFract="0.34871239"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53915"
                           xFract="0.89304483"
                           y3="5.74536"
                           yFract="0.64049122"
                           z3="8.35038"
                           zFract="0.34793974"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8574"
                           xFract="0.89464879"
                           y3="8.01119"
                           yFract="0.89308536"
                           z3="8.48744"
                           zFract="0.34681406"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.32908"
                           xFract="0.29128073"
                           y3="0.54966"
                           yFract="0.06127595"
                           z3="9.8661"
                           zFract="0.45465848"/>
                     <atom elementType="I"
                           id="a66"
                           x3="12.53602"
                           xFract="0.81333889"
                           y3="7.17525"
                           yFract="0.79989499"
                           z3="10.66581"
                           zFract="0.45473228"/>
                     <atom elementType="I"
                           id="a67"
                           x3="8.67092"
                           xFract="0.56176375"
                           y3="4.97751"
                           yFract="0.55489151"
                           z3="10.41919"
                           zFract="0.45792751"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99671"
                           xFract="0.21487751"
                           y3="6.56914"
                           yFract="0.732326"
                           z3="8.89925"
                           zFract="0.39132123"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.64396"
                           xFract="0.73003747"
                           y3="1.90032"
                           yFract="0.21184717"
                           z3="8.89137"
                           zFract="0.39110846"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.71308"
                           xFract="0.22376027"
                           y3="4.17473"
                           yFract="0.4653978"
                           z3="8.75995"
                           zFract="0.39245615"/>
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                  <formula concise="H3Cu64I3">
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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"
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                           z3="1.27381"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           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"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
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                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
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                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
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                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
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                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
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                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
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                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
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                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.81593246"
                           z3="5.8401"
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                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
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                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
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                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
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                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
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                           y3="5.77539"
                           yFract="0.64383896"
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                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
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                           xFract="0.66843382"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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="8.78146"
                           xFract="0.56696091"
                           y3="5.07634"
                           yFract="0.56590905"
                           z3="6.04572"
                           zFract="0.25123617"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08563"
                           xFract="0.56773193"
                           y3="7.33266"
                           yFract="0.81744301"
                           z3="6.19544"
                           zFract="0.2507639"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37801"
                           xFract="0.81610657"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="6.16234"
                           zFract="0.24918678"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6717"
                           xFract="0.81744274"
                           y3="7.33753"
                           yFract="0.81798592"
                           z3="6.3123"
                           zFract="0.24880353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96217"
                           xFract="0.64350024"
                           y3="5.75332"
                           yFract="0.6413786"
                           z3="8.20545"
                           zFract="0.34852897"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26274"
                           xFract="0.64401156"
                           y3="8.00805"
                           yFract="0.89273531"
                           z3="8.3688"
                           zFract="0.34871239"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53915"
                           xFract="0.89304483"
                           y3="5.74536"
                           yFract="0.64049122"
                           z3="8.35038"
                           zFract="0.34793974"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8574"
                           xFract="0.89464879"
                           y3="8.01119"
                           yFract="0.89308536"
                           z3="8.48744"
                           zFract="0.34681406"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.32908"
                           xFract="0.29128073"
                           y3="0.54966"
                           yFract="0.06127595"
                           z3="9.8661"
                           zFract="0.45465848"/>
                     <atom elementType="I"
                           id="a66"
                           x3="12.53602"
                           xFract="0.81333889"
                           y3="7.17525"
                           yFract="0.79989499"
                           z3="10.66581"
                           zFract="0.45473228"/>
                     <atom elementType="I"
                           id="a67"
                           x3="8.67092"
                           xFract="0.56176375"
                           y3="4.97751"
                           yFract="0.55489151"
                           z3="10.41919"
                           zFract="0.45792751"/>
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                           id="a68"
                           x3="5.99671"
                           xFract="0.21487751"
                           y3="6.56914"
                           yFract="0.732326"
                           z3="8.89925"
                           zFract="0.39132123"/>
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                           id="a69"
                           x3="8.62396"
                           xFract="0.72699355"
                           y3="1.92032"
                           yFract="0.21407677"
                           z3="8.89137"
                           zFract="0.39113277"/>
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                           id="a70"
                           x3="4.71308"
                           xFract="0.22376027"
                           y3="4.17473"
                           yFract="0.4653978"
                           z3="8.75995"
                           zFract="0.39245615"/>
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                  <formula concise="H3Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
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                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
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                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
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                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
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                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
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                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
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                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
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                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
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                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
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                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
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                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
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                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
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                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
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                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                           x3="8.94531"
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                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97209"
                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27371"
                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
                     <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="8.78146"
                           xFract="0.56696091"
                           y3="5.07634"
                           yFract="0.56590905"
                           z3="6.04572"
                           zFract="0.25123617"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08563"
                           xFract="0.56773193"
                           y3="7.33266"
                           yFract="0.81744301"
                           z3="6.19544"
                           zFract="0.2507639"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37801"
                           xFract="0.81610657"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="6.16234"
                           zFract="0.24918678"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6717"
                           xFract="0.81744274"
                           y3="7.33753"
                           yFract="0.81798592"
                           z3="6.3123"
                           zFract="0.24880353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96217"
                           xFract="0.64350024"
                           y3="5.75332"
                           yFract="0.6413786"
                           z3="8.20545"
                           zFract="0.34852897"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26274"
                           xFract="0.64401156"
                           y3="8.00805"
                           yFract="0.89273531"
                           z3="8.3688"
                           zFract="0.34871239"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53915"
                           xFract="0.89304483"
                           y3="5.74536"
                           yFract="0.64049122"
                           z3="8.35038"
                           zFract="0.34793974"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8574"
                           xFract="0.89464879"
                           y3="8.01119"
                           yFract="0.89308536"
                           z3="8.48744"
                           zFract="0.34681406"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.32908"
                           xFract="0.29128073"
                           y3="0.54966"
                           yFract="0.06127595"
                           z3="9.8661"
                           zFract="0.45465848"/>
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                           id="a66"
                           x3="12.53602"
                           xFract="0.81333889"
                           y3="7.17525"
                           yFract="0.79989499"
                           z3="10.66581"
                           zFract="0.45473228"/>
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                           id="a67"
                           x3="8.67092"
                           xFract="0.56176375"
                           y3="4.97751"
                           yFract="0.55489151"
                           z3="10.41919"
                           zFract="0.45792751"/>
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                           id="a68"
                           x3="5.99671"
                           xFract="0.21487751"
                           y3="6.56914"
                           yFract="0.732326"
                           z3="8.89925"
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                           x3="8.62396"
                           xFract="0.72810417"
                           y3="1.90032"
                           yFract="0.21184717"
                           z3="8.91137"
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                           xFract="0.22376027"
                           y3="4.17473"
                           yFract="0.4653978"
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                     <bond atomRefs2="a64 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.32">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           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="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
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                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
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                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
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                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
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                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
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                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
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                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
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                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
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                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
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                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
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                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
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                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
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                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
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                           x3="7.36501"
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                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
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                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           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="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
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                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
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                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
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                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
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                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
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                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
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                           xFract="0.89305029"
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                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
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                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
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                           zFract="0.34486879"/>
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                           xFract="0.66843401"
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
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                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
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                           z3="6.04572"
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                           y3="7.33266"
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                           z3="6.19544"
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                           y3="5.10963"
                           yFract="0.56962021"
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                           z3="8.35038"
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                     <bond atomRefs2="a64 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 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.34">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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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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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
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                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
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                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
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                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
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                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
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                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
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                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
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                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
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                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
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                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
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                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
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                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           zFract="0.05000401"/>
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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.06753665"
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                     <atom elementType="Cu"
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                           yFract="0.067676"
                           z3="5.52018"
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                           z3="7.72108"
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                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
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                           zFract="0.05000415"/>
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                           z3="1.74864"
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                           y3="5.99601"
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
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                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06708304"
                           y3="5.11118"
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                           z3="5.69184"
                           zFract="0.24935668"/>
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                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
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                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
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                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
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                           z3="7.97088"
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                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
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                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
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                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
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                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
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                           z3="1.74864"
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                           z3="3.80624"
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="0.60474"
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                           yFract="0.06603948"
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                           zFract="0.2475985"/>
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                           z3="8.02358"
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                     <bond atomRefs2="a64 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 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.36">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
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                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
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                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63021"
                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
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                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
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                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
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                           id="a28"
                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
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                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
                           zFract="0.35241416"/>
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                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
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                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
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                           id="a32"
                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
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                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
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                     <bond atomRefs2="a64 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 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.38">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           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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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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"
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                           x3="1.04455"
                           xFract="0.06732908"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38348"
                           zFract="0.24980303"/>
                     <atom elementType="Cu"
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                           x3="2.35623"
                           xFract="0.06948132"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.53466"
                           zFract="0.24939764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62912"
                           xFract="0.31709591"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.52018"
                           zFract="0.24878848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.31854989"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.6621"
                           zFract="0.24803532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16933"
                           xFract="0.13718419"
                           y3="1.30581"
                           yFract="0.14557136"
                           z3="7.56334"
                           zFract="0.34816791"/>
                     <atom elementType="Cu"
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                           x3="3.49502"
                           xFract="0.14199401"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.72108"
                           zFract="0.34807059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81769"
                           xFract="0.39474432"
                           y3="1.27776"
                           yFract="0.14244435"
                           z3="7.71933"
                           zFract="0.34792775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05889"
                           xFract="0.39076445"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="7.85947"
                           zFract="0.34722567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
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                           xFract="0.06708304"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.69184"
                           zFract="0.24935668"/>
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                           id="a26"
                           x3="4.90345"
                           xFract="0.06755137"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.8401"
                           zFract="0.24898564"/>
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                           id="a27"
                           x3="6.22858"
                           xFract="0.31864308"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.82484"
                           zFract="0.24814167"/>
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                           x3="7.52812"
                           xFract="0.32046034"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.00136"
                           zFract="0.2489913"/>
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                           x3="4.78744"
                           xFract="0.14373052"
                           y3="5.74534"
                           yFract="0.64048899"
                           z3="7.97088"
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                           x3="6.06796"
                           xFract="0.14127695"
                           y3="8.01856"
                           yFract="0.89390696"
                           z3="8.0128"
                           zFract="0.34689919"/>
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                           x3="7.36501"
                           xFract="0.39122141"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="8.11436"
                           zFract="0.35169139"/>
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                           x3="8.67047"
                           xFract="0.3925847"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.20305"
                           zFract="0.34835192"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.22585"
                           xFract="0.56823699"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.71374"
                           zFract="0.25042575"/>
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                           id="a42"
                           x3="7.50187"
                           xFract="0.56571383"
                           y3="2.87138"
                           yFract="0.32010069"
                           z3="5.85352"
                           zFract="0.24954881"/>
                     <atom elementType="Cu"
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                           x3="8.81038"
                           xFract="0.81875519"
                           y3="0.59239"
                           yFract="0.06603948"
                           z3="5.81151"
                           zFract="0.2475985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08884"
                           xFract="0.81607639"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.9755"
                           zFract="0.24784424"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.6424482"
                           y3="1.2846"
                           yFract="0.14320687"
                           z3="7.87185"
                           zFract="0.34770208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65682"
                           xFract="0.64314659"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="8.12497"
                           zFract="0.35228526"/>
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                           xFract="0.89305029"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="8.02358"
                           zFract="0.34740168"/>
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                           xFract="0.89393521"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="8.12921"
                           zFract="0.34486879"/>
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                           id="a49"
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                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
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                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
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                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
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                           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"
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                           xFract="0.56696091"
                           y3="5.07634"
                           yFract="0.56590905"
                           z3="6.04572"
                           zFract="0.25123617"/>
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                           xFract="0.56773193"
                           y3="7.33266"
                           yFract="0.81744301"
                           z3="6.19544"
                           zFract="0.2507639"/>
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                           xFract="0.81610657"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="6.16234"
                           zFract="0.24918678"/>
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                           y3="7.33753"
                           yFract="0.81798592"
                           z3="6.3123"
                           zFract="0.24880353"/>
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                           y3="5.75332"
                           yFract="0.6413786"
                           z3="8.20545"
                           zFract="0.34852897"/>
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                           z3="8.3688"
                           zFract="0.34871239"/>
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                           yFract="0.64049122"
                           z3="8.35038"
                           zFract="0.34793974"/>
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                           y3="8.01119"
                           yFract="0.89308536"
                           z3="8.48744"
                           zFract="0.34681406"/>
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                           y3="0.54966"
                           yFract="0.06127595"
                           z3="9.8661"
                           zFract="0.45465848"/>
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                           xFract="0.81333889"
                           y3="7.17525"
                           yFract="0.79989499"
                           z3="10.66581"
                           zFract="0.45473228"/>
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                           xFract="0.56176375"
                           y3="4.97751"
                           yFract="0.55489151"
                           z3="10.41919"
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                  <bond atomRefs2="a49 a50" order="S"/>
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                  <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"/>
                  <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 a67" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
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                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
               </bondArray>
               <formula concise="H3Cu64I3">
                  <atomArray count="3 64 3" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4447.657409999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
