<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-04T17:41:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05875369"
                        xFract="0.06826533"
                        y3="0.6136848"
                        yFract="0.06841342"
                        z3="5.37640933"
                        zFract="0.24941553"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34829086"
                        xFract="0.06838294"
                        y3="2.8562996"
                        yFract="0.31841953"
                        z3="5.53432669"
                        zFract="0.24939488"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66369766"
                        xFract="0.32047953"
                        y3="0.60632839"
                        yFract="0.06759333"
                        z3="5.52246343"
                        zFract="0.24879761"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95926527"
                        xFract="0.32044189"
                        y3="2.86223629"
                        yFract="0.31908135"
                        z3="5.68909777"
                        zFract="0.24914836"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21904926"
                        xFract="0.14262315"
                        y3="1.29441326"
                        yFract="0.14430085"
                        z3="7.51408131"
                        zFract="0.34572095"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.4999928"
                        xFract="0.14240374"
                        y3="3.52813793"
                        yFract="0.39331589"
                        z3="7.71998945"
                        zFract="0.34800269"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8335397"
                        xFract="0.39659262"
                        y3="1.27206588"
                        yFract="0.14180957"
                        z3="7.71249408"
                        zFract="0.34756921"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10007779"
                        xFract="0.39334177"
                        y3="3.53530452"
                        yFract="0.39411482"
                        z3="7.94072234"
                        zFract="0.35089561"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="3.62958754"
                        xFract="0.06860638"
                        y3="5.0826642"
                        yFract="0.56661407"
                        z3="5.69562716"
                        zFract="0.24958466"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.24497858"
                        xFract="0.56928436"
                        y3="0.61917674"
                        yFract="0.06902566"
                        z3="5.71999103"
                        zFract="0.25064118"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.93531213"
                        xFract="0.06859547"
                        y3="7.35577127"
                        yFract="0.82001945"
                        z3="5.85726851"
                        zFract="0.24964196"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.53040394"
                        xFract="0.56874217"
                        y3="2.86651563"
                        yFract="0.31955841"
                        z3="5.85289364"
                        zFract="0.24944507"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.23032213"
                        xFract="0.3193156"
                        y3="5.09508197"
                        yFract="0.5679984"
                        z3="5.84726793"
                        zFract="0.24920927"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.8192041"
                        xFract="0.8195123"
                        y3="0.59411631"
                        yFract="0.06623193"
                        z3="5.82611591"
                        zFract="0.24825882"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.51886345"
                        xFract="0.32028042"
                        y3="7.32070678"
                        yFract="0.81611047"
                        z3="6.00323556"
                        zFract="0.24912794"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.09304165"
                        xFract="0.81645599"
                        y3="2.86655806"
                        yFract="0.31956314"
                        z3="5.97890073"
                        zFract="0.24799166"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.80303551"
                        xFract="0.14353066"
                        y3="5.77608662"
                        yFract="0.64391662"
                        z3="7.81345023"
                        zFract="0.34489506"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.43596188"
                        xFract="0.64748909"
                        y3="1.28404931"
                        yFract="0.14314548"
                        z3="7.8765342"
                        zFract="0.3477743"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.08424654"
                        xFract="0.14223229"
                        y3="8.02970675"
                        yFract="0.8951496"
                        z3="8.03921452"
                        zFract="0.34807901"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="8.69730677"
                        xFract="0.64587547"
                        y3="3.5087649"
                        yFract="0.39115619"
                        z3="8.30417876"
                        zFract="0.36058242"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.38213037"
                        xFract="0.39325216"
                        y3="5.76862231"
                        yFract="0.6430845"
                        z3="8.09583514"
                        zFract="0.35077985"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="9.99770971"
                        xFract="0.89522308"
                        y3="1.28217946"
                        yFract="0.14293703"
                        z3="8.02757371"
                        zFract="0.34750692"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.70351543"
                        xFract="0.39656318"
                        y3="8.00916893"
                        yFract="0.89286005"
                        z3="8.18851701"
                        zFract="0.34759493"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.28557307"
                        xFract="0.89526605"
                        y3="3.52322475"
                        yFract="0.39276817"
                        z3="8.18559476"
                        zFract="0.34749861"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.80565909"
                        xFract="0.56869375"
                        y3="5.0872592"
                        yFract="0.56712632"
                        z3="6.00804474"
                        zFract="0.24937173"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09788954"
                        xFract="0.56918084"
                        y3="7.32790872"
                        yFract="0.81691334"
                        z3="6.1921534"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="11.41394637"
                        xFract="0.8194832"
                        y3="5.11137937"
                        yFract="0.56981523"
                        z3="6.14463314"
                        zFract="0.24824529"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68793609"
                        xFract="0.81888756"
                        y3="7.33977446"
                        yFract="0.81823613"
                        z3="6.30729093"
                        zFract="0.24851676"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.99883704"
                        xFract="0.64742965"
                        y3="5.74638678"
                        yFract="0.64060569"
                        z3="8.19041332"
                        zFract="0.34772577"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26433539"
                        xFract="0.64370692"
                        y3="8.0163131"
                        yFract="0.89365648"
                        z3="8.35514323"
                        zFract="0.34805008"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.58076981"
                        xFract="0.8963615"
                        y3="5.75808245"
                        yFract="0.64190952"
                        z3="8.35483641"
                        zFract="0.34800852"/>
                  <atom elementType="Cu"
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                        yFract="0.89252195"
                        z3="8.51466822"
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                        id="a65"
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                        xFract="0.28531961"
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
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                  <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="1.43209"
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                           z3="1.43209"
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                           z3="1.59037"
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                           z3="3.48969"
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                           z3="3.64797"
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                           z3="3.80624"
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                           z3="5.37641"
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                           y3="2.8563"
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                           z3="5.53433"
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                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
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                           z3="5.6891"
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                           z3="7.71999"
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                           z3="7.94072"
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                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a68" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a70" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="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.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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="8.80566"
                           xFract="0.56869379"
                           y3="5.08726"
                           yFract="0.56712641"
                           z3="6.00804"
                           zFract="0.2493715"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09789"
                           xFract="0.56918081"
                           y3="7.32791"
                           yFract="0.81691348"
                           z3="6.19215"
                           zFract="0.25058134"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41395"
                           xFract="0.81948352"
                           y3="5.11138"
                           yFract="0.5698153"
                           z3="6.14463"
                           zFract="0.24824513"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68794"
                           xFract="0.81888819"
                           y3="7.33977"
                           yFract="0.81823563"
                           z3="6.30729"
                           zFract="0.24851671"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99884"
                           xFract="0.64742976"
                           y3="5.74639"
                           yFract="0.64060605"
                           z3="8.19041"
                           zFract="0.3477256"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26434"
                           xFract="0.64370754"
                           y3="8.01631"
                           yFract="0.89365613"
                           z3="8.35514"
                           zFract="0.34804992"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58077"
                           xFract="0.89636165"
                           y3="5.75808"
                           yFract="0.64190925"
                           z3="8.35484"
                           zFract="0.34800869"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87213"
                           xFract="0.89635309"
                           y3="8.00614"
                           yFract="0.89252239"
                           z3="8.51467"
                           zFract="0.34806387"/>
                     <atom elementType="I"
                           id="a65"
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                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a70" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="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="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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="8.80566"
                           xFract="0.56869379"
                           y3="5.08726"
                           yFract="0.56712641"
                           z3="6.00804"
                           zFract="0.2493715"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09789"
                           xFract="0.56918081"
                           y3="7.32791"
                           yFract="0.81691348"
                           z3="6.19215"
                           zFract="0.25058134"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41395"
                           xFract="0.81948352"
                           y3="5.11138"
                           yFract="0.5698153"
                           z3="6.14463"
                           zFract="0.24824513"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68794"
                           xFract="0.81888819"
                           y3="7.33977"
                           yFract="0.81823563"
                           z3="6.30729"
                           zFract="0.24851671"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99884"
                           xFract="0.64742976"
                           y3="5.74639"
                           yFract="0.64060605"
                           z3="8.19041"
                           zFract="0.3477256"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26434"
                           xFract="0.64370754"
                           y3="8.01631"
                           yFract="0.89365613"
                           z3="8.35514"
                           zFract="0.34804992"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58077"
                           xFract="0.89636165"
                           y3="5.75808"
                           yFract="0.64190925"
                           z3="8.35484"
                           zFract="0.34800869"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87213"
                           xFract="0.89635309"
                           y3="8.00614"
                           yFract="0.89252239"
                           z3="8.51467"
                           zFract="0.34806387"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.42316"
                           xFract="0.28420857"
                           y3="2.58151"
                           yFract="0.28778606"
                           z3="10.03399"
                           zFract="0.45602403"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.2439"
                           xFract="0.28464113"
                           y3="7.48386"
                           yFract="0.83429875"
                           z3="10.38247"
                           zFract="0.45612798"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.40678"
                           xFract="0.80002855"
                           y3="7.18997"
                           yFract="0.80153597"
                           z3="10.66562"
                           zFract="0.45507166"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.65872"
                           xFract="0.73285751"
                           y3="1.87523"
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                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="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="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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="8.80566"
                           xFract="0.56869379"
                           y3="5.08726"
                           yFract="0.56712641"
                           z3="6.00804"
                           zFract="0.2493715"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09789"
                           xFract="0.56918081"
                           y3="7.32791"
                           yFract="0.81691348"
                           z3="6.19215"
                           zFract="0.25058134"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41395"
                           xFract="0.81948352"
                           y3="5.11138"
                           yFract="0.5698153"
                           z3="6.14463"
                           zFract="0.24824513"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68794"
                           xFract="0.81888819"
                           y3="7.33977"
                           yFract="0.81823563"
                           z3="6.30729"
                           zFract="0.24851671"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99884"
                           xFract="0.64742976"
                           y3="5.74639"
                           yFract="0.64060605"
                           z3="8.19041"
                           zFract="0.3477256"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26434"
                           xFract="0.64370754"
                           y3="8.01631"
                           yFract="0.89365613"
                           z3="8.35514"
                           zFract="0.34804992"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58077"
                           xFract="0.89636165"
                           y3="5.75808"
                           yFract="0.64190925"
                           z3="8.35484"
                           zFract="0.34800869"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87213"
                           xFract="0.89635309"
                           y3="8.00614"
                           yFract="0.89252239"
                           z3="8.51467"
                           zFract="0.34806387"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.42316"
                           xFract="0.28531919"
                           y3="2.56151"
                           yFract="0.28555646"
                           z3="10.05399"
                           zFract="0.45700042"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.2439"
                           xFract="0.28464113"
                           y3="7.48386"
                           yFract="0.83429875"
                           z3="10.38247"
                           zFract="0.45612798"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.40678"
                           xFract="0.80002855"
                           y3="7.18997"
                           yFract="0.80153597"
                           z3="10.66562"
                           zFract="0.45507166"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.65872"
                           xFract="0.73285751"
                           y3="1.87523"
                           yFract="0.20905015"
                           z3="8.95017"
                           zFract="0.39388017"/>
                     <atom elementType="H"
                           id="a69"
                           x3="10.04612"
                           xFract="0.73301995"
                           y3="4.28739"
                           yFract="0.47795711"
                           z3="9.11921"
                           zFract="0.3938184"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.29252"
                           xFract="0.46765803"
                           y3="4.27274"
                           yFract="0.47632393"
                           z3="8.95008"
                           zFract="0.39381401"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" 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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                           y3="0.60633"
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                           z3="5.52246"
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                           z3="7.71999"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="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="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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="8.80566"
                           xFract="0.56869379"
                           y3="5.08726"
                           yFract="0.56712641"
                           z3="6.00804"
                           zFract="0.2493715"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09789"
                           xFract="0.56918081"
                           y3="7.32791"
                           yFract="0.81691348"
                           z3="6.19215"
                           zFract="0.25058134"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41395"
                           xFract="0.81948352"
                           y3="5.11138"
                           yFract="0.5698153"
                           z3="6.14463"
                           zFract="0.24824513"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68794"
                           xFract="0.81888819"
                           y3="7.33977"
                           yFract="0.81823563"
                           z3="6.30729"
                           zFract="0.24851671"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99884"
                           xFract="0.64742976"
                           y3="5.74639"
                           yFract="0.64060605"
                           z3="8.19041"
                           zFract="0.3477256"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26434"
                           xFract="0.64370754"
                           y3="8.01631"
                           yFract="0.89365613"
                           z3="8.35514"
                           zFract="0.34804992"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58077"
                           xFract="0.89636165"
                           y3="5.75808"
                           yFract="0.64190925"
                           z3="8.35484"
                           zFract="0.34800869"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87213"
                           xFract="0.89635309"
                           y3="8.00614"
                           yFract="0.89252239"
                           z3="8.51467"
                           zFract="0.34806387"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.42316"
                           xFract="0.28531919"
                           y3="2.56151"
                           yFract="0.28555646"
                           z3="10.03399"
                           zFract="0.45605743"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.2639"
                           xFract="0.28657442"
                           y3="7.48386"
                           yFract="0.83429875"
                           z3="10.38247"
                           zFract="0.45607027"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.40678"
                           xFract="0.80002855"
                           y3="7.18997"
                           yFract="0.80153597"
                           z3="10.66562"
                           zFract="0.45507166"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.65872"
                           xFract="0.73285751"
                           y3="1.87523"
                           yFract="0.20905015"
                           z3="8.95017"
                           zFract="0.39388017"/>
                     <atom elementType="H"
                           id="a69"
                           x3="10.04612"
                           xFract="0.73301995"
                           y3="4.28739"
                           yFract="0.47795711"
                           z3="9.11921"
                           zFract="0.3938184"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.29252"
                           xFract="0.46765803"
                           y3="4.27274"
                           yFract="0.47632393"
                           z3="8.95008"
                           zFract="0.39381401"/>
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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 a18" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                  <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>
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                           z3="1.43209"
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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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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.61368"
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                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
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                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
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                           yFract="0.31908176"
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                           y3="1.29441"
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                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
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                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
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                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="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="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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="8.80566"
                           xFract="0.56869379"
                           y3="5.08726"
                           yFract="0.56712641"
                           z3="6.00804"
                           zFract="0.2493715"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09789"
                           xFract="0.56918081"
                           y3="7.32791"
                           yFract="0.81691348"
                           z3="6.19215"
                           zFract="0.25058134"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41395"
                           xFract="0.81948352"
                           y3="5.11138"
                           yFract="0.5698153"
                           z3="6.14463"
                           zFract="0.24824513"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68794"
                           xFract="0.81888819"
                           y3="7.33977"
                           yFract="0.81823563"
                           z3="6.30729"
                           zFract="0.24851671"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99884"
                           xFract="0.64742976"
                           y3="5.74639"
                           yFract="0.64060605"
                           z3="8.19041"
                           zFract="0.3477256"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26434"
                           xFract="0.64370754"
                           y3="8.01631"
                           yFract="0.89365613"
                           z3="8.35514"
                           zFract="0.34804992"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58077"
                           xFract="0.89636165"
                           y3="5.75808"
                           yFract="0.64190925"
                           z3="8.35484"
                           zFract="0.34800869"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87213"
                           xFract="0.89635309"
                           y3="8.00614"
                           yFract="0.89252239"
                           z3="8.51467"
                           zFract="0.34806387"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.42316"
                           xFract="0.28531919"
                           y3="2.56151"
                           yFract="0.28555646"
                           z3="10.03399"
                           zFract="0.45605743"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.2439"
                           xFract="0.28353051"
                           y3="7.50386"
                           yFract="0.83652834"
                           z3="10.38247"
                           zFract="0.45609457"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.40678"
                           xFract="0.80002855"
                           y3="7.18997"
                           yFract="0.80153597"
                           z3="10.66562"
                           zFract="0.45507166"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.65872"
                           xFract="0.73285751"
                           y3="1.87523"
                           yFract="0.20905015"
                           z3="8.95017"
                           zFract="0.39388017"/>
                     <atom elementType="H"
                           id="a69"
                           x3="10.04612"
                           xFract="0.73301995"
                           y3="4.28739"
                           yFract="0.47795711"
                           z3="9.11921"
                           zFract="0.3938184"/>
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                           id="a70"
                           x3="7.29252"
                           xFract="0.46765803"
                           y3="4.27274"
                           yFract="0.47632393"
                           z3="8.95008"
                           zFract="0.39381401"/>
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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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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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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="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
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                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
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                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
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                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
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                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
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                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
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                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
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                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.41843362"
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                           y3="6.66878"
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                           z3="3.80624"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
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                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.74343323"
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                           yFract="0.49343384"
                           z3="3.96452"
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                           yFract="0.24343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.5666136"
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                           z3="5.71999"
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                           yFract="0.82001931"
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                           zFract="0.24964204"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="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="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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="8.80566"
                           xFract="0.56869379"
                           y3="5.08726"
                           yFract="0.56712641"
                           z3="6.00804"
                           zFract="0.2493715"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09789"
                           xFract="0.56918081"
                           y3="7.32791"
                           yFract="0.81691348"
                           z3="6.19215"
                           zFract="0.25058134"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41395"
                           xFract="0.81948352"
                           y3="5.11138"
                           yFract="0.5698153"
                           z3="6.14463"
                           zFract="0.24824513"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68794"
                           xFract="0.81888819"
                           y3="7.33977"
                           yFract="0.81823563"
                           z3="6.30729"
                           zFract="0.24851671"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99884"
                           xFract="0.64742976"
                           y3="5.74639"
                           yFract="0.64060605"
                           z3="8.19041"
                           zFract="0.3477256"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26434"
                           xFract="0.64370754"
                           y3="8.01631"
                           yFract="0.89365613"
                           z3="8.35514"
                           zFract="0.34804992"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58077"
                           xFract="0.89636165"
                           y3="5.75808"
                           yFract="0.64190925"
                           z3="8.35484"
                           zFract="0.34800869"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87213"
                           xFract="0.89635309"
                           y3="8.00614"
                           yFract="0.89252239"
                           z3="8.51467"
                           zFract="0.34806387"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.42316"
                           xFract="0.28531919"
                           y3="2.56151"
                           yFract="0.28555646"
                           z3="10.03399"
                           zFract="0.45605743"/>
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                           id="a66"
                           x3="7.2439"
                           xFract="0.28464113"
                           y3="7.48386"
                           yFract="0.83429875"
                           z3="10.40247"
                           zFract="0.45707097"/>
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                           id="a67"
                           x3="12.40678"
                           xFract="0.80002855"
                           y3="7.18997"
                           yFract="0.80153597"
                           z3="10.66562"
                           zFract="0.45507166"/>
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                           id="a68"
                           x3="8.65872"
                           xFract="0.73285751"
                           y3="1.87523"
                           yFract="0.20905015"
                           z3="8.95017"
                           zFract="0.39388017"/>
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                           x3="10.04612"
                           xFract="0.73301995"
                           y3="4.28739"
                           yFract="0.47795711"
                           z3="9.11921"
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                           x3="7.29252"
                           xFract="0.46765803"
                           y3="4.27274"
                           yFract="0.47632393"
                           z3="8.95008"
                           zFract="0.39381401"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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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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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           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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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
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                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
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                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
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                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
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                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
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                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
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                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
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                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.24343384"
                           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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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.99343285"
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                           yFract="0.49343384"
                           z3="4.1228"
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                           xFract="0.06860685"
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                           yFract="0.5666136"
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                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
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                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
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                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
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                           xFract="0.3193155"
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                           yFract="0.56799818"
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                           z3="5.82612"
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
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                           z3="1.27381"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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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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                           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"/>
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                           x3="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
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                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
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                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
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                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
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                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
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                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
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                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
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                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
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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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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
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                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
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                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
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                           id="a36"
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                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
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                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
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                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
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                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
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                           xFract="0.81645572"
                           y3="2.86656"
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                           z3="5.9789"
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                           id="a41"
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                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
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                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
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                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
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                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
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                           y3="5.76862"
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                           z3="8.09584"
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                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
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                           xFract="0.39656356"
                           y3="8.00917"
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                           z3="8.18852"
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                           z3="8.18559"
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                     <bond atomRefs2="a64 a67" 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.16">
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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"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
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                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
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                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
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                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
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                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           id="a23"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
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                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
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                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
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                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
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                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
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                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
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                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
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                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
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                     <bond atomRefs2="a64 a67" 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.18">
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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"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           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"
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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="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
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                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
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                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
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                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
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                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
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                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
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                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
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                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
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                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
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                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
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                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
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                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
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                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
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                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
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                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
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                     <bond atomRefs2="a64 a67" 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.20">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           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"/>
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                           x3="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
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                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
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                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
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                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
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                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
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                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
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                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
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                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
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                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
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                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
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                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a67" 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>
                  </property>
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               <molecule id="calculation.position.22">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
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                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" 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.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="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.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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="8.80566"
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                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
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                     <bond atomRefs2="a37 a45" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a68" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a70" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="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.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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="8.80566"
                           xFract="0.56869379"
                           y3="5.08726"
                           yFract="0.56712641"
                           z3="6.00804"
                           zFract="0.2493715"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09789"
                           xFract="0.56918081"
                           y3="7.32791"
                           yFract="0.81691348"
                           z3="6.19215"
                           zFract="0.25058134"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41395"
                           xFract="0.81948352"
                           y3="5.11138"
                           yFract="0.5698153"
                           z3="6.14463"
                           zFract="0.24824513"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68794"
                           xFract="0.81888819"
                           y3="7.33977"
                           yFract="0.81823563"
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                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a68" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a70" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="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.30">
                  <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="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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="8.80566"
                           xFract="0.56869379"
                           y3="5.08726"
                           yFract="0.56712641"
                           z3="6.00804"
                           zFract="0.2493715"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09789"
                           xFract="0.56918081"
                           y3="7.32791"
                           yFract="0.81691348"
                           z3="6.19215"
                           zFract="0.25058134"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41395"
                           xFract="0.81948352"
                           y3="5.11138"
                           yFract="0.5698153"
                           z3="6.14463"
                           zFract="0.24824513"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68794"
                           xFract="0.81888819"
                           y3="7.33977"
                           yFract="0.81823563"
                           z3="6.30729"
                           zFract="0.24851671"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99884"
                           xFract="0.64742976"
                           y3="5.74639"
                           yFract="0.64060605"
                           z3="8.19041"
                           zFract="0.3477256"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26434"
                           xFract="0.64370754"
                           y3="8.01631"
                           yFract="0.89365613"
                           z3="8.35514"
                           zFract="0.34804992"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58077"
                           xFract="0.89636165"
                           y3="5.75808"
                           yFract="0.64190925"
                           z3="8.35484"
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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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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a68" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a70" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="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.32">
                  <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="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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="8.80566"
                           xFract="0.56869379"
                           y3="5.08726"
                           yFract="0.56712641"
                           z3="6.00804"
                           zFract="0.2493715"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09789"
                           xFract="0.56918081"
                           y3="7.32791"
                           yFract="0.81691348"
                           z3="6.19215"
                           zFract="0.25058134"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41395"
                           xFract="0.81948352"
                           y3="5.11138"
                           yFract="0.5698153"
                           z3="6.14463"
                           zFract="0.24824513"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68794"
                           xFract="0.81888819"
                           y3="7.33977"
                           yFract="0.81823563"
                           z3="6.30729"
                           zFract="0.24851671"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99884"
                           xFract="0.64742976"
                           y3="5.74639"
                           yFract="0.64060605"
                           z3="8.19041"
                           zFract="0.3477256"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26434"
                           xFract="0.64370754"
                           y3="8.01631"
                           yFract="0.89365613"
                           z3="8.35514"
                           zFract="0.34804992"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58077"
                           xFract="0.89636165"
                           y3="5.75808"
                           yFract="0.64190925"
                           z3="8.35484"
                           zFract="0.34800869"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87213"
                           xFract="0.89635309"
                           y3="8.00614"
                           yFract="0.89252239"
                           z3="8.51467"
                           zFract="0.34806387"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.42316"
                           xFract="0.28531919"
                           y3="2.56151"
                           yFract="0.28555646"
                           z3="10.03399"
                           zFract="0.45605743"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.2439"
                           xFract="0.28464113"
                           y3="7.48386"
                           yFract="0.83429875"
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                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="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.34">
                  <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="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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="8.80566"
                           xFract="0.56869379"
                           y3="5.08726"
                           yFract="0.56712641"
                           z3="6.00804"
                           zFract="0.2493715"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09789"
                           xFract="0.56918081"
                           y3="7.32791"
                           yFract="0.81691348"
                           z3="6.19215"
                           zFract="0.25058134"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41395"
                           xFract="0.81948352"
                           y3="5.11138"
                           yFract="0.5698153"
                           z3="6.14463"
                           zFract="0.24824513"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68794"
                           xFract="0.81888819"
                           y3="7.33977"
                           yFract="0.81823563"
                           z3="6.30729"
                           zFract="0.24851671"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99884"
                           xFract="0.64742976"
                           y3="5.74639"
                           yFract="0.64060605"
                           z3="8.19041"
                           zFract="0.3477256"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26434"
                           xFract="0.64370754"
                           y3="8.01631"
                           yFract="0.89365613"
                           z3="8.35514"
                           zFract="0.34804992"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58077"
                           xFract="0.89636165"
                           y3="5.75808"
                           yFract="0.64190925"
                           z3="8.35484"
                           zFract="0.34800869"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87213"
                           xFract="0.89635309"
                           y3="8.00614"
                           yFract="0.89252239"
                           z3="8.51467"
                           zFract="0.34806387"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.42316"
                           xFract="0.28531919"
                           y3="2.56151"
                           yFract="0.28555646"
                           z3="10.03399"
                           zFract="0.45605743"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.2439"
                           xFract="0.28464113"
                           y3="7.48386"
                           yFract="0.83429875"
                           z3="10.38247"
                           zFract="0.45612798"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.40678"
                           xFract="0.80002855"
                           y3="7.18997"
                           yFract="0.80153597"
                           z3="10.66562"
                           zFract="0.45507166"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.65872"
                           xFract="0.73285751"
                           y3="1.87523"
                           yFract="0.20905015"
                           z3="8.95017"
                           zFract="0.39388017"/>
                     <atom elementType="H"
                           id="a69"
                           x3="10.04612"
                           xFract="0.73301995"
                           y3="4.28739"
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="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.36">
                  <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="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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="8.80566"
                           xFract="0.56869379"
                           y3="5.08726"
                           yFract="0.56712641"
                           z3="6.00804"
                           zFract="0.2493715"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09789"
                           xFract="0.56918081"
                           y3="7.32791"
                           yFract="0.81691348"
                           z3="6.19215"
                           zFract="0.25058134"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41395"
                           xFract="0.81948352"
                           y3="5.11138"
                           yFract="0.5698153"
                           z3="6.14463"
                           zFract="0.24824513"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68794"
                           xFract="0.81888819"
                           y3="7.33977"
                           yFract="0.81823563"
                           z3="6.30729"
                           zFract="0.24851671"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99884"
                           xFract="0.64742976"
                           y3="5.74639"
                           yFract="0.64060605"
                           z3="8.19041"
                           zFract="0.3477256"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26434"
                           xFract="0.64370754"
                           y3="8.01631"
                           yFract="0.89365613"
                           z3="8.35514"
                           zFract="0.34804992"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58077"
                           xFract="0.89636165"
                           y3="5.75808"
                           yFract="0.64190925"
                           z3="8.35484"
                           zFract="0.34800869"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87213"
                           xFract="0.89635309"
                           y3="8.00614"
                           yFract="0.89252239"
                           z3="8.51467"
                           zFract="0.34806387"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.42316"
                           xFract="0.28531919"
                           y3="2.56151"
                           yFract="0.28555646"
                           z3="10.03399"
                           zFract="0.45605743"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.2439"
                           xFract="0.28464113"
                           y3="7.48386"
                           yFract="0.83429875"
                           z3="10.38247"
                           zFract="0.45612798"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.40678"
                           xFract="0.80002855"
                           y3="7.18997"
                           yFract="0.80153597"
                           z3="10.66562"
                           zFract="0.45507166"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.65872"
                           xFract="0.73285751"
                           y3="1.87523"
                           yFract="0.20905015"
                           z3="8.95017"
                           zFract="0.39388017"/>
                     <atom elementType="H"
                           id="a69"
                           x3="10.04612"
                           xFract="0.73301995"
                           y3="4.28739"
                           yFract="0.47795711"
                           z3="9.11921"
                           zFract="0.3938184"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.29252"
                           xFract="0.46876865"
                           y3="4.25274"
                           yFract="0.47409434"
                           z3="8.95008"
                           zFract="0.39384741"/>
                  </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"/>
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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>
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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"
                           yFract="0.49343384"
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                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
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                           yFract="0.31908176"
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                           z3="7.71999"
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                           yFract="0.14181003"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="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.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05875"
                           xFract="0.06826524"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37641"
                           zFract="0.24941558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34829"
                           xFract="0.06838284"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.53433"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6637"
                           xFract="0.32047967"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.52246"
                           zFract="0.24879744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95927"
                           xFract="0.32044214"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.6891"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21905"
                           xFract="0.1426234"
                           y3="1.29441"
                           yFract="0.14430049"
                           z3="7.51408"
                           zFract="0.34572089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.14240335"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.71999"
                           zFract="0.34800272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.39659242"
                           y3="1.27207"
                           yFract="0.14181003"
                           z3="7.71249"
                           zFract="0.34756901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10008"
                           xFract="0.39334224"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.94072"
                           zFract="0.3508955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62959"
                           xFract="0.06860685"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.69563"
                           zFract="0.24958479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24498"
                           xFract="0.56928432"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.71999"
                           zFract="0.25064112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93531"
                           xFract="0.06859533"
                           y3="7.35577"
                           yFract="0.82001931"
                           z3="5.85727"
                           zFract="0.24964204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5304"
                           xFract="0.56874155"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.85289"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23032"
                           xFract="0.3193155"
                           y3="5.09508"
                           yFract="0.56799818"
                           z3="5.84727"
                           zFract="0.24920938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8192"
                           xFract="0.8195117"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.82612"
                           zFract="0.24825902"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51886"
                           xFract="0.32027991"
                           y3="7.32071"
                           yFract="0.81611083"
                           z3="6.00324"
                           zFract="0.24912815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09304"
                           xFract="0.81645572"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.9789"
                           zFract="0.24799163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80304"
                           xFract="0.14353091"
                           y3="5.77609"
                           yFract="0.643917"
                           z3="7.81345"
                           zFract="0.34489503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43596"
                           xFract="0.64748887"
                           y3="1.28405"
                           yFract="0.14314556"
                           z3="7.87653"
                           zFract="0.34777411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08425"
                           xFract="0.14223244"
                           y3="8.02971"
                           yFract="0.89514996"
                           z3="8.03921"
                           zFract="0.34807878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69731"
                           xFract="0.64587605"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.30418"
                           zFract="0.36058248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38213"
                           xFract="0.39325225"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.09584"
                           zFract="0.35078008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99771"
                           xFract="0.89522308"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="8.02757"
                           zFract="0.34750674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70352"
                           xFract="0.39656356"
                           y3="8.00917"
                           yFract="0.89286017"
                           z3="8.18852"
                           zFract="0.34759506"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28557"
                           xFract="0.89526602"
                           y3="3.52322"
                           yFract="0.39276764"
                           z3="8.18559"
                           zFract="0.3474984"/>
                     <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="8.80566"
                           xFract="0.56869379"
                           y3="5.08726"
                           yFract="0.56712641"
                           z3="6.00804"
                           zFract="0.2493715"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09789"
                           xFract="0.56918081"
                           y3="7.32791"
                           yFract="0.81691348"
                           z3="6.19215"
                           zFract="0.25058134"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41395"
                           xFract="0.81948352"
                           y3="5.11138"
                           yFract="0.5698153"
                           z3="6.14463"
                           zFract="0.24824513"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68794"
                           xFract="0.81888819"
                           y3="7.33977"
                           yFract="0.81823563"
                           z3="6.30729"
                           zFract="0.24851671"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99884"
                           xFract="0.64742976"
                           y3="5.74639"
                           yFract="0.64060605"
                           z3="8.19041"
                           zFract="0.3477256"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26434"
                           xFract="0.64370754"
                           y3="8.01631"
                           yFract="0.89365613"
                           z3="8.35514"
                           zFract="0.34804992"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58077"
                           xFract="0.89636165"
                           y3="5.75808"
                           yFract="0.64190925"
                           z3="8.35484"
                           zFract="0.34800869"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87213"
                           xFract="0.89635309"
                           y3="8.00614"
                           yFract="0.89252239"
                           z3="8.51467"
                           zFract="0.34806387"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.42316"
                           xFract="0.28531919"
                           y3="2.56151"
                           yFract="0.28555646"
                           z3="10.03399"
                           zFract="0.45605743"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.2439"
                           xFract="0.28464113"
                           y3="7.48386"
                           yFract="0.83429875"
                           z3="10.38247"
                           zFract="0.45612798"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.40678"
                           xFract="0.80002855"
                           y3="7.18997"
                           yFract="0.80153597"
                           z3="10.66562"
                           zFract="0.45507166"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.65872"
                           xFract="0.73285751"
                           y3="1.87523"
                           yFract="0.20905015"
                           z3="8.95017"
                           zFract="0.39388017"/>
                     <atom elementType="H"
                           id="a69"
                           x3="10.04612"
                           xFract="0.73301995"
                           y3="4.28739"
                           yFract="0.47795711"
                           z3="9.11921"
                           zFract="0.3938184"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.29252"
                           xFract="0.46765803"
                           y3="4.27274"
                           yFract="0.47632393"
                           z3="8.93008"
                           zFract="0.39287101"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a68" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a47 a66" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a67" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
               </bondArray>
               <formula concise="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>
