<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-06T10:29:31.000</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="1.05577455"
                        xFract="0.06905027"
                        y3="0.5943638"
                        yFract="0.06625952"
                        z3="5.36074929"
                        zFract="0.24871803"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35147498"
                        xFract="0.06891065"
                        y3="2.85233933"
                        yFract="0.31797804"
                        z3="5.54944398"
                        zFract="0.25010508"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65763738"
                        xFract="0.32047912"
                        y3="0.59578648"
                        yFract="0.06641812"
                        z3="5.51987776"
                        zFract="0.24871079"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93766684"
                        xFract="0.31801168"
                        y3="2.86840234"
                        yFract="0.31976874"
                        z3="5.71758678"
                        zFract="0.25054363"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23195995"
                        xFract="0.14434605"
                        y3="1.28586139"
                        yFract="0.14334749"
                        z3="7.4912593"
                        zFract="0.34462193"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52784732"
                        xFract="0.14666398"
                        y3="3.49990697"
                        yFract="0.39016871"
                        z3="7.79713256"
                        zFract="0.35160673"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81756954"
                        xFract="0.3961187"
                        y3="1.25280049"
                        yFract="0.13966187"
                        z3="7.65961754"
                        zFract="0.34515436"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09509751"
                        xFract="0.39454245"
                        y3="3.50501346"
                        yFract="0.39073798"
                        z3="7.9574911"
                        zFract="0.35175121"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.64778798"
                        xFract="0.0704648"
                        y3="5.08087992"
                        yFract="0.56641516"
                        z3="5.67918328"
                        zFract="0.2487598"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92816213"
                        xFract="0.06804243"
                        y3="7.35328418"
                        yFract="0.81974219"
                        z3="5.87694132"
                        zFract="0.25059431"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21834132"
                        xFract="0.31898496"
                        y3="5.08018078"
                        yFract="0.56633722"
                        z3="5.83618496"
                        zFract="0.24874617"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51488361"
                        xFract="0.31897694"
                        y3="7.33725194"
                        yFract="0.81795492"
                        z3="6.02442617"
                        zFract="0.25011092"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80832704"
                        xFract="0.14612051"
                        y3="5.73865991"
                        yFract="0.6397443"
                        z3="7.81979879"
                        zFract="0.34524163"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08511823"
                        xFract="0.14450489"
                        y3="7.99029932"
                        yFract="0.89075647"
                        z3="8.11646589"
                        zFract="0.35178468"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39534213"
                        xFract="0.39440931"
                        y3="5.77078252"
                        yFract="0.64332532"
                        z3="7.96659564"
                        zFract="0.34464453"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68925966"
                        xFract="0.39648809"
                        y3="7.98570575"
                        yFract="0.89024438"
                        z3="8.27211135"
                        zFract="0.35161669"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.22830255"
                        xFract="0.56905027"
                        y3="0.5943638"
                        yFract="0.06625952"
                        z3="5.67730329"
                        zFract="0.24871803"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52400298"
                        xFract="0.56891065"
                        y3="2.85233933"
                        yFract="0.31797804"
                        z3="5.86599798"
                        zFract="0.25010508"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.83016538"
                        xFract="0.82047912"
                        y3="0.59578648"
                        yFract="0.06641812"
                        z3="5.83643176"
                        zFract="0.24871079"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.11019484"
                        xFract="0.81801168"
                        y3="2.86840234"
                        yFract="0.31976874"
                        z3="6.03414078"
                        zFract="0.25054363"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.40448795"
                        xFract="0.64434605"
                        y3="1.28586139"
                        yFract="0.14334749"
                        z3="7.8078133"
                        zFract="0.34462193"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.70037532"
                        xFract="0.64666398"
                        y3="3.49990697"
                        yFract="0.39016871"
                        z3="8.11368656"
                        zFract="0.35160673"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.99009754"
                        xFract="0.8961187"
                        y3="1.25280049"
                        yFract="0.13966187"
                        z3="7.97617154"
                        zFract="0.34515436"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26762551"
                        xFract="0.89454245"
                        y3="3.50501346"
                        yFract="0.39073798"
                        z3="8.2740451"
                        zFract="0.35175121"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
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                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        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"
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                  <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="8.82031598"
                        xFract="0.5704648"
                        y3="5.08087992"
                        yFract="0.56641516"
                        z3="5.99573728"
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                        id="a58"
                        x3="10.10069013"
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                        y3="7.35328418"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39086932"
                        xFract="0.81898496"
                        y3="5.08018078"
                        yFract="0.56633722"
                        z3="6.15273896"
                        zFract="0.24874617"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68741161"
                        xFract="0.81897694"
                        y3="7.33725194"
                        yFract="0.81795492"
                        z3="6.34098017"
                        zFract="0.25011092"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.98085504"
                        xFract="0.64612051"
                        y3="5.73865991"
                        yFract="0.6397443"
                        z3="8.13635279"
                        zFract="0.34524163"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.25764623"
                        xFract="0.64450489"
                        y3="7.99029932"
                        yFract="0.89075647"
                        z3="8.43301989"
                        zFract="0.35178468"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.56787013"
                        xFract="0.89440931"
                        y3="5.77078252"
                        yFract="0.64332532"
                        z3="8.28314964"
                        zFract="0.34464453"/>
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                        z3="8.58866535"
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                        x3="7.31383758"
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 79.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 5</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <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="1.05577"
                           xFract="0.06905004"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.36075"
                           zFract="0.24871808"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35148"
                           xFract="0.0689111"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.54944"
                           zFract="0.25010488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65764"
                           xFract="0.32047918"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.51988"
                           zFract="0.24871088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93767"
                           xFract="0.31801212"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="5.71759"
                           zFract="0.25054378"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23196"
                           xFract="0.14434613"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.49126"
                           zFract="0.34462197"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52785"
                           xFract="0.14666407"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="7.79713"
                           zFract="0.3516066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81757"
                           xFract="0.39611877"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.65962"
                           zFract="0.34515448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0951"
                           xFract="0.39454288"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="7.95749"
                           zFract="0.35175116"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64779"
                           xFract="0.07046499"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.67918"
                           zFract="0.24875964"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92816"
                           xFract="0.06804246"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="5.87694"
                           zFract="0.25059426"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21834"
                           xFract="0.31898488"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="5.83619"
                           zFract="0.24874641"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51488"
                           xFract="0.3189767"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.02443"
                           zFract="0.25011111"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80833"
                           xFract="0.14612079"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="7.8198"
                           zFract="0.34524168"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08512"
                           xFract="0.14450502"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.11647"
                           zFract="0.35178487"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39534"
                           xFract="0.39440924"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="7.9666"
                           zFract="0.34464475"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68926"
                           xFract="0.39648789"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.27211"
                           zFract="0.35161662"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a68" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a65 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05921"
                           xFract="0.06949641"
                           y3="0.59231"
                           yFract="0.06603056"
                           z3="5.36165"
                           zFract="0.24875402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35117"
                           xFract="0.06888891"
                           y3="2.8522"
                           yFract="0.31796251"
                           z3="5.54725"
                           zFract="0.25000275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65478"
                           xFract="0.32017717"
                           y3="0.59625"
                           yFract="0.06646979"
                           z3="5.51505"
                           zFract="0.24849063"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93704"
                           xFract="0.31800453"
                           y3="2.86744"
                           yFract="0.31966146"
                           z3="5.72361"
                           zFract="0.25083104"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23375"
                           xFract="0.14389888"
                           y3="1.29703"
                           yFract="0.14459256"
                           z3="7.48991"
                           zFract="0.34453449"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53549"
                           xFract="0.14765414"
                           y3="3.49538"
                           yFract="0.38966404"
                           z3="7.78992"
                           zFract="0.35125217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81578"
                           xFract="0.39545596"
                           y3="1.26162"
                           yFract="0.14064507"
                           z3="7.66185"
                           zFract="0.34525005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08923"
                           xFract="0.39425812"
                           y3="3.49992"
                           yFract="0.39017016"
                           z3="7.94545"
                           zFract="0.35120891"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64581"
                           xFract="0.07014698"
                           y3="5.08316"
                           yFract="0.56666934"
                           z3="5.67768"
                           zFract="0.24869082"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92627"
                           xFract="0.06786365"
                           y3="7.35321"
                           yFract="0.81973392"
                           z3="5.87893"
                           zFract="0.25069366"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2216"
                           xFract="0.31924725"
                           y3="5.08113"
                           yFract="0.56644304"
                           z3="5.83262"
                           zFract="0.2485671"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51498"
                           xFract="0.31900358"
                           y3="7.33694"
                           yFract="0.81792014"
                           z3="6.02226"
                           zFract="0.25000903"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8026"
                           xFract="0.1453781"
                           y3="5.74206"
                           yFract="0.64012334"
                           z3="7.82054"
                           zFract="0.34528742"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07144"
                           xFract="0.14195764"
                           y3="8.01236"
                           yFract="0.89321579"
                           z3="8.06102"
                           zFract="0.34917305"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40698"
                           xFract="0.3951457"
                           y3="5.77778"
                           yFract="0.6441054"
                           z3="7.94659"
                           zFract="0.343656"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70606"
                           xFract="0.39808964"
                           y3="7.98611"
                           yFract="0.89028945"
                           z3="8.25669"
                           zFract="0.35084043"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23176"
                           xFract="0.56929973"
                           y3="0.59589"
                           yFract="0.06642966"
                           z3="5.67427"
                           zFract="0.24856249"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52424"
                           xFract="0.56905625"
                           y3="2.85013"
                           yFract="0.31773174"
                           z3="5.8648"
                           zFract="0.2500516"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82719"
                           xFract="0.82017521"
                           y3="0.59608"
                           yFract="0.06645084"
                           z3="5.83269"
                           zFract="0.24854246"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11011"
                           xFract="0.81799639"
                           y3="2.86853"
                           yFract="0.31978297"
                           z3="6.03975"
                           zFract="0.25080813"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4042"
                           xFract="0.64363804"
                           y3="1.29811"
                           yFract="0.14471296"
                           z3="7.80523"
                           zFract="0.3444805"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70735"
                           xFract="0.64757513"
                           y3="3.49564"
                           yFract="0.38969303"
                           z3="8.10878"
                           zFract="0.35136239"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98982"
                           xFract="0.89551327"
                           y3="1.26322"
                           yFract="0.14082343"
                           z3="7.97376"
                           zFract="0.34502406"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26025"
                           xFract="0.8940185"
                           y3="3.50161"
                           yFract="0.39035856"
                           z3="8.26521"
                           zFract="0.35136161"/>
                     <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"
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                     <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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                           yFract="0.49343384"
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                           z3="5.50782"
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                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06602"
                           xFract="0.07038015"
                           y3="0.58825"
                           yFract="0.06557796"
                           z3="5.36344"
                           zFract="0.24882554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35057"
                           xFract="0.0688459"
                           y3="2.85193"
                           yFract="0.31793241"
                           z3="5.54291"
                           zFract="0.2498003"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64913"
                           xFract="0.31958049"
                           y3="0.59716"
                           yFract="0.06657124"
                           z3="5.50551"
                           zFract="0.24805561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93581"
                           xFract="0.31799169"
                           y3="2.86553"
                           yFract="0.31944853"
                           z3="5.73552"
                           zFract="0.25139933"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2373"
                           xFract="0.1430148"
                           y3="1.31913"
                           yFract="0.14705627"
                           z3="7.48723"
                           zFract="0.34436098"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55063"
                           xFract="0.14961631"
                           y3="3.4864"
                           yFract="0.38866296"
                           z3="7.77565"
                           zFract="0.35055065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81225"
                           xFract="0.39414571"
                           y3="1.27907"
                           yFract="0.14259039"
                           z3="7.66626"
                           zFract="0.34543903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07762"
                           xFract="0.39369615"
                           y3="3.48983"
                           yFract="0.38904533"
                           z3="7.92163"
                           zFract="0.35013616"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6419"
                           xFract="0.06951747"
                           y3="5.08769"
                           yFract="0.56717435"
                           z3="5.67472"
                           zFract="0.24855497"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92253"
                           xFract="0.06751045"
                           y3="7.35306"
                           yFract="0.8197172"
                           z3="5.88287"
                           zFract="0.25089047"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22806"
                           xFract="0.31976786"
                           y3="5.0830"
                           yFract="0.56665151"
                           z3="5.82556"
                           zFract="0.24821246"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51517"
                           xFract="0.31905638"
                           y3="7.33632"
                           yFract="0.81785103"
                           z3="6.01796"
                           zFract="0.24980677"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79125"
                           xFract="0.14390779"
                           y3="5.74878"
                           yFract="0.64087249"
                           z3="7.82201"
                           zFract="0.34537826"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.04436"
                           xFract="0.13691492"
                           y3="8.05603"
                           yFract="0.89808411"
                           z3="7.95125"
                           zFract="0.34400265"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43003"
                           xFract="0.39660527"
                           y3="5.79162"
                           yFract="0.64564828"
                           z3="7.90698"
                           zFract="0.34169878"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.73931"
                           xFract="0.40125875"
                           y3="7.98692"
                           yFract="0.89037974"
                           z3="8.22616"
                           zFract="0.34930365"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23861"
                           xFract="0.56979473"
                           y3="0.5989"
                           yFract="0.06676521"
                           z3="5.66826"
                           zFract="0.24825432"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52471"
                           xFract="0.56934491"
                           y3="2.84575"
                           yFract="0.31724346"
                           z3="5.86244"
                           zFract="0.24994629"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82129"
                           xFract="0.81957212"
                           y3="0.59667"
                           yFract="0.06651661"
                           z3="5.82528"
                           zFract="0.24820912"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10994"
                           xFract="0.81796663"
                           y3="2.86877"
                           yFract="0.31980973"
                           z3="6.05085"
                           zFract="0.25133158"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40362"
                           xFract="0.6422359"
                           y3="1.32235"
                           yFract="0.14741523"
                           z3="7.80011"
                           zFract="0.34420029"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72117"
                           xFract="0.64938083"
                           y3="3.48718"
                           yFract="0.38874991"
                           z3="8.09907"
                           zFract="0.35087882"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98926"
                           xFract="0.89431353"
                           y3="1.28385"
                           yFract="0.14312326"
                           z3="7.9690"
                           zFract="0.34476679"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24566"
                           xFract="0.89298244"
                           y3="3.49487"
                           yFract="0.38960719"
                           z3="8.24773"
                           zFract="0.35059079"/>
                     <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="8.80743"
                           xFract="0.5690598"
                           y3="5.08375"
                           yFract="0.56673512"
                           z3="5.98704"
                           zFract="0.24838212"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10021"
                           xFract="0.56806844"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="6.21488"
                           zFract="0.25160615"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40113"
                           xFract="0.81992965"
                           y3="5.08103"
                           yFract="0.56643189"
                           z3="6.14039"
                           zFract="0.2481329"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68998"
                           xFract="0.81945355"
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                  <formula concise="Br5Cu64">
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                     <scalar units="unit:dalton">4466.463999999996</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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                           yFract="0.16843362"
                           z3="1.27381"
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                           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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                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           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="0.58752"
                           yFract="0.06549658"
                           z3="5.36377"
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                           y3="2.85189"
                           yFract="0.31792795"
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                           zFract="0.24976388"/>
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                           y3="0.59732"
                           yFract="0.06658908"
                           z3="5.50378"
                           zFract="0.24797672"/>
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                           xFract="0.3179889"
                           y3="2.86518"
                           yFract="0.31940951"
                           z3="5.73767"
                           zFract="0.25150195"/>
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                           y3="1.32312"
                           yFract="0.14750107"
                           z3="7.48675"
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                           y3="3.48478"
                           yFract="0.38848236"
                           z3="7.77307"
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                           x3="4.81161"
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                           y3="1.28222"
                           yFract="0.14294155"
                           z3="7.66705"
                           zFract="0.34547286"/>
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                           xFract="0.39359422"
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                           yFract="0.38884244"
                           z3="7.91732"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06905"
                           xFract="0.07031487"
                           y3="0.5947"
                           yFract="0.066297"
                           z3="5.35499"
                           zFract="0.24840761"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35085"
                           xFract="0.06884243"
                           y3="2.85248"
                           yFract="0.31799372"
                           z3="5.53813"
                           zFract="0.2495732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64818"
                           xFract="0.31937593"
                           y3="0.59919"
                           yFract="0.06679754"
                           z3="5.50186"
                           zFract="0.24788286"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9351"
                           xFract="0.31794861"
                           y3="2.86507"
                           yFract="0.31939725"
                           z3="5.7359"
                           zFract="0.25142006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23319"
                           xFract="0.14233152"
                           y3="1.32428"
                           yFract="0.14763039"
                           z3="7.47791"
                           zFract="0.3439248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54915"
                           xFract="0.14908842"
                           y3="3.49333"
                           yFract="0.38943551"
                           z3="7.7735"
                           zFract="0.35044198"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81225"
                           xFract="0.3941074"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.66968"
                           zFract="0.34559913"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07976"
                           xFract="0.39363535"
                           y3="3.49465"
                           yFract="0.38958266"
                           z3="7.91812"
                           zFract="0.34995644"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64248"
                           xFract="0.06950523"
                           y3="5.08892"
                           yFract="0.56731147"
                           z3="5.67464"
                           zFract="0.24854747"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91647"
                           xFract="0.06717178"
                           y3="7.34861"
                           yFract="0.81922111"
                           z3="5.87106"
                           zFract="0.25035855"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2267"
                           xFract="0.31961196"
                           y3="5.08344"
                           yFract="0.56670056"
                           z3="5.82249"
                           zFract="0.2480709"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51777"
                           xFract="0.31917887"
                           y3="7.33864"
                           yFract="0.81810966"
                           z3="6.00732"
                           zFract="0.24929372"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79624"
                           xFract="0.14410693"
                           y3="5.75388"
                           yFract="0.64144103"
                           z3="7.84077"
                           zFract="0.34623987"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.04776"
                           xFract="0.13741794"
                           y3="8.05289"
                           yFract="0.89773406"
                           z3="7.95928"
                           zFract="0.34437669"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42738"
                           xFract="0.39635855"
                           y3="5.79145"
                           yFract="0.64562933"
                           z3="7.92597"
                           zFract="0.34260209"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7343"
                           xFract="0.40038741"
                           y3="7.99389"
                           yFract="0.89115676"
                           z3="8.22342"
                           zFract="0.34917728"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23851"
                           xFract="0.56971621"
                           y3="0.60014"
                           yFract="0.06690345"
                           z3="5.66798"
                           zFract="0.24823934"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52585"
                           xFract="0.56941401"
                           y3="2.84649"
                           yFract="0.31732596"
                           z3="5.85727"
                           zFract="0.249698"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82039"
                           xFract="0.81943626"
                           y3="0.59755"
                           yFract="0.06661472"
                           z3="5.82386"
                           zFract="0.2481433"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10919"
                           xFract="0.81782139"
                           y3="2.87008"
                           yFract="0.31995576"
                           z3="6.05024"
                           zFract="0.2513028"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40214"
                           xFract="0.6423094"
                           y3="1.31845"
                           yFract="0.14698046"
                           z3="7.81095"
                           zFract="0.34472217"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7271"
                           xFract="0.64981633"
                           y3="3.48966"
                           yFract="0.38902638"
                           z3="8.09118"
                           zFract="0.35048555"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98772"
                           xFract="0.89390922"
                           y3="1.28845"
                           yFract="0.14363607"
                           z3="7.96885"
                           zFract="0.34475647"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24756"
                           xFract="0.8927835"
                           y3="3.50176"
                           yFract="0.39037529"
                           z3="8.24484"
                           zFract="0.35043753"/>
                     <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="8.80897"
                           xFract="0.56930529"
                           y3="5.08201"
                           yFract="0.56654114"
                           z3="5.98135"
                           zFract="0.2481123"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10256"
                           xFract="0.56832059"
                           y3="7.35153"
                           yFract="0.81954663"
                           z3="6.21203"
                           zFract="0.25146575"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40188"
                           xFract="0.81998271"
                           y3="5.08138"
                           yFract="0.56647091"
                           z3="6.13822"
                           zFract="0.24802783"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69027"
                           xFract="0.81946159"
                           y3="7.3335"
                           yFract="0.81753665"
                           z3="6.33832"
                           zFract="0.24998351"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98394"
                           xFract="0.64486606"
                           y3="5.76662"
                           yFract="0.64286128"
                           z3="8.13569"
                           zFract="0.34515478"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23995"
                           xFract="0.64306969"
                           y3="7.98534"
                           yFract="0.89020361"
                           z3="8.40524"
                           zFract="0.35053421"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56219"
                           xFract="0.89233439"
                           y3="5.79826"
                           yFract="0.6463885"
                           z3="8.2839"
                           zFract="0.34465041"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86707"
                           xFract="0.89651701"
                           y3="7.99438"
                           yFract="0.89121138"
                           z3="8.55643"
                           zFract="0.35006708"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.57876"
                           xFract="0.17120301"
                           y3="6.62809"
                           yFract="0.73889773"
                           z3="10.23027"
                           zFract="0.45518582"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="2.45637"
                           xFract="0.20775581"
                           y3="0.53462"
                           yFract="0.0595993"
                           z3="9.65678"
                           zFract="0.44733246"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.51695"
                           xFract="0.50333907"
                           y3="4.02087"
                           yFract="0.44824553"
                           z3="10.06936"
                           zFract="0.44636065"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="7.3037"
                           xFract="0.7075464"
                           y3="-0.02769"
                           yFract="-0.00308687"
                           z3="9.9108"
                           zFract="0.44626149"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="12.46644"
                           xFract="0.95667803"
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                  <formula concise="Br5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.24343384"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="0.6048"
                           yFract="0.06742295"
                           z3="5.49609"
                           zFract="0.24760081"/>
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                           yFract="0.31935823"
                           z3="5.73058"
                           zFract="0.251174"/>
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                           y3="1.32774"
                           yFract="0.14801611"
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                           y3="3.51898"
                           yFract="0.39229497"
                           z3="7.77482"
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                           y3="1.27239"
                           yFract="0.1418457"
                           z3="7.67755"
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                           y3="3.51456"
                           yFract="0.39180223"
                           z3="7.92049"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.56744859"
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                           y3="5.08375"
                           yFract="0.56673512"
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                           yFract="0.81892458"
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" 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 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0751"
                           xFract="0.06956139"
                           y3="0.6188"
                           yFract="0.06898366"
                           z3="5.32551"
                           zFract="0.24695994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35216"
                           xFract="0.0688591"
                           y3="2.85446"
                           yFract="0.31821445"
                           z3="5.52472"
                           zFract="0.24893384"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64843"
                           xFract="0.31905136"
                           y3="0.60547"
                           yFract="0.06749764"
                           z3="5.49541"
                           zFract="0.24756754"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93348"
                           xFract="0.31781367"
                           y3="2.86468"
                           yFract="0.31935377"
                           z3="5.72995"
                           zFract="0.25114485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21725"
                           xFract="0.14057579"
                           y3="1.32815"
                           yFract="0.14806181"
                           z3="7.44825"
                           zFract="0.34256588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5350"
                           xFract="0.14612687"
                           y3="3.52203"
                           yFract="0.39263498"
                           z3="7.77497"
                           zFract="0.35050419"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81439"
                           xFract="0.39477239"
                           y3="1.27151"
                           yFract="0.1417476"
                           z3="7.67848"
                           zFract="0.34602164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09397"
                           xFract="0.39377172"
                           y3="3.51693"
                           yFract="0.39206643"
                           z3="7.92078"
                           zFract="0.35000365"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64681"
                           xFract="0.06984716"
                           y3="5.0903"
                           yFract="0.56746531"
                           z3="5.67617"
                           zFract="0.24860481"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89841"
                           xFract="0.0662501"
                           y3="7.33377"
                           yFract="0.81756675"
                           z3="5.8290"
                           zFract="0.24845234"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21823"
                           xFract="0.31877378"
                           y3="5.08379"
                           yFract="0.56673957"
                           z3="5.81644"
                           zFract="0.2478095"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52636"
                           xFract="0.31955497"
                           y3="7.34682"
                           yFract="0.81902156"
                           z3="5.97423"
                           zFract="0.2476951"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81988"
                           xFract="0.1456674"
                           y3="5.76693"
                           yFract="0.64289584"
                           z3="7.90283"
                           zFract="0.34907597"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0756"
                           xFract="0.1421654"
                           y3="8.01586"
                           yFract="0.89360597"
                           z3="8.0528"
                           zFract="0.34876764"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40451"
                           xFract="0.39464594"
                           y3="5.78248"
                           yFract="0.64462935"
                           z3="8.01374"
                           zFract="0.34682138"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69728"
                           xFract="0.39553778"
                           y3="8.01678"
                           yFract="0.89370853"
                           z3="8.23273"
                           zFract="0.34968484"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23403"
                           xFract="0.56915265"
                           y3="0.60249"
                           yFract="0.06716543"
                           z3="5.67069"
                           zFract="0.24837612"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52942"
                           xFract="0.56947478"
                           y3="2.85161"
                           yFract="0.31789673"
                           z3="5.84135"
                           zFract="0.24892853"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82093"
                           xFract="0.81934352"
                           y3="0.60016"
                           yFract="0.06690568"
                           z3="5.82356"
                           zFract="0.24812324"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10677"
                           xFract="0.81735089"
                           y3="2.87434"
                           yFract="0.32043067"
                           z3="6.04147"
                           zFract="0.25088917"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39754"
                           xFract="0.6434074"
                           y3="1.29067"
                           yFract="0.14388355"
                           z3="7.85043"
                           zFract="0.34664331"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73864"
                           xFract="0.65018662"
                           y3="3.50308"
                           yFract="0.39052244"
                           z3="8.07058"
                           zFract="0.34945856"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98291"
                           xFract="0.89328267"
                           y3="1.29136"
                           yFract="0.14396047"
                           z3="7.97124"
                           zFract="0.34487818"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26279"
                           xFract="0.89274414"
                           y3="3.52898"
                           yFract="0.39340976"
                           z3="8.24575"
                           zFract="0.35039103"/>
                     <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="8.81935"
                           xFract="0.57069905"
                           y3="5.07498"
                           yFract="0.56575744"
                           z3="5.96573"
                           zFract="0.24735761"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11065"
                           xFract="0.56915647"
                           y3="7.35056"
                           yFract="0.8194385"
                           z3="6.19385"
                           zFract="0.25058684"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40024"
                           xFract="0.81977698"
                           y3="5.08223"
                           yFract="0.56656567"
                           z3="6.1359"
                           zFract="0.24792176"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6902"
                           xFract="0.81929601"
                           y3="7.33636"
                           yFract="0.81785549"
                           z3="6.32665"
                           zFract="0.2494287"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98776"
                           xFract="0.645458"
                           y3="5.76261"
                           yFract="0.64241425"
                           z3="8.13925"
                           zFract="0.34531831"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25964"
                           xFract="0.6437691"
                           y3="8.00702"
                           yFract="0.89262049"
                           z3="8.41193"
                           zFract="0.35075662"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5521"
                           xFract="0.89249576"
                           y3="5.77779"
                           yFract="0.64410651"
                           z3="8.32269"
                           zFract="0.34654264"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8511"
                           xFract="0.89369662"
                           y3="8.01737"
                           yFract="0.8937743"
                           z3="8.56748"
                           zFract="0.35059577"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.44943"
                           xFract="0.15691773"
                           y3="6.66021"
                           yFract="0.74247846"
                           z3="10.12782"
                           zFract="0.45067488"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="2.54275"
                           xFract="0.21458137"
                           y3="0.56207"
                           yFract="0.06265942"
                           z3="9.71301"
                           zFract="0.44968859"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.57315"
                           xFract="0.51483894"
                           y3="3.91161"
                           yFract="0.43606526"
                           z3="10.05545"
                           zFract="0.44572511"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="7.29447"
                           xFract="0.70821905"
                           y3="-0.05587"
                           yFract="-0.00622837"
                           z3="9.88086"
                           zFract="0.44492353"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="12.4565"
                           xFract="0.95662845"
                           y3="4.45648"
                           yFract="0.49680722"
                           z3="10.35204"
                           zFract="0.44470825"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a34" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a7 a41" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.11">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06984"
                           xFract="0.06945831"
                           y3="0.6115"
                           yFract="0.06816986"
                           z3="5.33231"
                           zFract="0.24730792"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35382"
                           xFract="0.06866361"
                           y3="2.86087"
                           yFract="0.31892904"
                           z3="5.51914"
                           zFract="0.24865525"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65189"
                           xFract="0.31931029"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.49526"
                           zFract="0.24754821"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93279"
                           xFract="0.31776252"
                           y3="2.8644"
                           yFract="0.31932256"
                           z3="5.7340"
                           zFract="0.25133826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21047"
                           xFract="0.14043184"
                           y3="1.31894"
                           yFract="0.14703508"
                           z3="7.46056"
                           zFract="0.34318124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53922"
                           xFract="0.14625659"
                           y3="3.52704"
                           yFract="0.39319349"
                           z3="7.76805"
                           zFract="0.35015737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81002"
                           xFract="0.39411729"
                           y3="1.2757"
                           yFract="0.1422147"
                           z3="7.68136"
                           zFract="0.34616305"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09675"
                           xFract="0.39394382"
                           y3="3.51867"
                           yFract="0.39226041"
                           z3="7.91516"
                           zFract="0.34972774"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64781"
                           xFract="0.06978611"
                           y3="5.09314"
                           yFract="0.56778191"
                           z3="5.68732"
                           zFract="0.2491229"/>
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                           id="a26"
                           x3="4.90137"
                           xFract="0.06645959"
                           y3="7.33515"
                           yFract="0.8177206"
                           z3="5.83811"
                           zFract="0.24887102"/>
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                           id="a27"
                           x3="6.21897"
                           xFract="0.31855432"
                           y3="5.08903"
                           yFract="0.56732373"
                           z3="5.82777"
                           zFract="0.24833281"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52137"
                           xFract="0.31931862"
                           y3="7.34239"
                           yFract="0.81852771"
                           z3="5.98577"
                           zFract="0.248261"/>
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                           id="a29"
                           x3="4.81802"
                           xFract="0.14544651"
                           y3="5.76767"
                           yFract="0.64297834"
                           z3="7.90453"
                           zFract="0.34916025"/>
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                           x3="6.08453"
                           xFract="0.14313357"
                           y3="8.01397"
                           yFract="0.89339527"
                           z3="8.06851"
                           zFract="0.34948574"/>
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                           x3="7.40732"
                           xFract="0.3949781"
                           y3="5.78139"
                           yFract="0.64450784"
                           z3="8.03162"
                           zFract="0.34765812"/>
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                           id="a32"
                           x3="8.68847"
                           xFract="0.39446238"
                           y3="8.02081"
                           yFract="0.89415779"
                           z3="8.23336"
                           zFract="0.34973323"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           yFract="0.06753554"
                           z3="5.67509"
                           zFract="0.24857976"/>
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                           z3="5.84439"
                           zFract="0.24908322"/>
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                           yFract="0.06706955"
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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <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>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.06255"
                           xFract="0.06998975"
                           y3="0.58924"
                           yFract="0.06568832"
                           z3="5.35562"
                           zFract="0.24846519"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35697"
                           xFract="0.06860493"
                           y3="2.86741"
                           yFract="0.31965811"
                           z3="5.51464"
                           zFract="0.24842306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65432"
                           xFract="0.31935694"
                           y3="0.61022"
                           yFract="0.06802717"
                           z3="5.49865"
                           zFract="0.24769538"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9325"
                           xFract="0.31765507"
                           y3="2.86583"
                           yFract="0.31948198"
                           z3="5.74021"
                           zFract="0.25162951"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19629"
                           xFract="0.13984302"
                           y3="1.30486"
                           yFract="0.14546545"
                           z3="7.48623"
                           zFract="0.344456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54669"
                           xFract="0.14656163"
                           y3="3.53455"
                           yFract="0.39403071"
                           z3="7.75247"
                           zFract="0.34938868"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79719"
                           xFract="0.39221571"
                           y3="1.28761"
                           yFract="0.14354242"
                           z3="7.6912"
                           zFract="0.34664413"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10775"
                           xFract="0.39488274"
                           y3="3.52091"
                           yFract="0.39251012"
                           z3="7.90639"
                           zFract="0.34927876"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65333"
                           xFract="0.06983436"
                           y3="5.10188"
                           yFract="0.56875624"
                           z3="5.71023"
                           zFract="0.25017258"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91141"
                           xFract="0.06702473"
                           y3="7.34245"
                           yFract="0.8185344"
                           z3="5.86566"
                           zFract="0.25012883"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22257"
                           xFract="0.31829647"
                           y3="5.09994"
                           yFract="0.56853997"
                           z3="5.85602"
                           zFract="0.24963618"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50865"
                           xFract="0.31864603"
                           y3="7.33236"
                           yFract="0.81740957"
                           z3="6.02224"
                           zFract="0.250034"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80342"
                           xFract="0.14469881"
                           y3="5.75572"
                           yFract="0.64164615"
                           z3="7.87847"
                           zFract="0.34799362"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10422"
                           xFract="0.14444105"
                           y3="8.0247"
                           yFract="0.89459145"
                           z3="8.0832"
                           zFract="0.35010364"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42098"
                           xFract="0.39681053"
                           y3="5.77217"
                           yFract="0.64348"
                           z3="8.07114"
                           zFract="0.34949746"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67672"
                           xFract="0.39295673"
                           y3="8.02747"
                           yFract="0.89490025"
                           z3="8.23423"
                           zFract="0.34979703"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23214"
                           xFract="0.56843464"
                           y3="0.61213"
                           yFract="0.06824009"
                           z3="5.68458"
                           zFract="0.24902038"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52273"
                           xFract="0.56951058"
                           y3="2.83932"
                           yFract="0.31652665"
                           z3="5.8464"
                           zFract="0.24920646"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8161"
                           xFract="0.81873725"
                           y3="0.60267"
                           yFract="0.06718549"
                           z3="5.83432"
                           zFract="0.24864031"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11996"
                           xFract="0.81858592"
                           y3="2.87506"
                           yFract="0.32051093"
                           z3="6.02191"
                           zFract="0.24992766"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39613"
                           xFract="0.64201166"
                           y3="1.31335"
                           yFract="0.14641191"
                           z3="7.85141"
                           zFract="0.3466557"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.76078"
                           xFract="0.65161875"
                           y3="3.51583"
                           yFract="0.39194381"
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a68" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.06972"
                           xFract="0.07148914"
                           y3="0.57472"
                           yFract="0.06406963"
                           z3="5.37027"
                           zFract="0.2491595"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35927"
                           xFract="0.06940701"
                           y3="2.85697"
                           yFract="0.31849427"
                           z3="5.52403"
                           zFract="0.2488766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64611"
                           xFract="0.31839395"
                           y3="0.61327"
                           yFract="0.06836718"
                           z3="5.50664"
                           zFract="0.2480907"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93534"
                           xFract="0.3176886"
                           y3="2.87017"
                           yFract="0.3199658"
                           z3="5.73737"
                           zFract="0.25148016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19498"
                           xFract="0.13921772"
                           y3="1.31384"
                           yFract="0.14646654"
                           z3="7.50292"
                           zFract="0.34523171"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54334"
                           xFract="0.14654323"
                           y3="3.52905"
                           yFract="0.39341757"
                           z3="7.74691"
                           zFract="0.34914538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78607"
                           xFract="0.39050719"
                           y3="1.29902"
                           yFract="0.14481441"
                           z3="7.70546"
                           zFract="0.34732951"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11725"
                           xFract="0.39595877"
                           y3="3.51807"
                           yFract="0.39219352"
                           z3="7.90916"
                           zFract="0.34938669"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6543"
                           xFract="0.06956717"
                           y3="5.10838"
                           yFract="0.56948086"
                           z3="5.70335"
                           zFract="0.24983453"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91971"
                           xFract="0.06718066"
                           y3="7.35409"
                           yFract="0.81983202"
                           z3="5.87918"
                           zFract="0.25072291"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23171"
                           xFract="0.31908336"
                           y3="5.10168"
                           yFract="0.56873395"
                           z3="5.86658"
                           zFract="0.2501048"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50464"
                           xFract="0.31855994"
                           y3="7.32693"
                           yFract="0.81680423"
                           z3="6.05292"
                           zFract="0.25150119"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79069"
                           xFract="0.14419073"
                           y3="5.74271"
                           yFract="0.6401958"
                           z3="7.84318"
                           zFract="0.34638817"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10676"
                           xFract="0.14389637"
                           y3="8.03893"
                           yFract="0.89617781"
                           z3="8.07161"
                           zFract="0.34952608"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42997"
                           xFract="0.3982865"
                           y3="5.76124"
                           yFract="0.64226152"
                           z3="8.09906"
                           zFract="0.35080619"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68348"
                           xFract="0.39354633"
                           y3="8.02862"
                           yFract="0.89502845"
                           z3="8.23893"
                           zFract="0.34999721"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22903"
                           xFract="0.5679602"
                           y3="0.61526"
                           yFract="0.06858902"
                           z3="5.69082"
                           zFract="0.24931834"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52128"
                           xFract="0.569306"
                           y3="2.84048"
                           yFract="0.31665596"
                           z3="5.83891"
                           zFract="0.24885556"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80935"
                           xFract="0.818052"
                           y3="0.60326"
                           yFract="0.06725127"
                           z3="5.83189"
                           zFract="0.24854423"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13061"
                           xFract="0.81959707"
                           y3="2.87539"
                           yFract="0.32054772"
                           z3="6.00242"
                           zFract="0.24897743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40053"
                           xFract="0.6422815"
                           y3="1.31615"
                           yFract="0.14672406"
                           z3="7.86885"
                           zFract="0.34746062"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75141"
                           xFract="0.65019267"
                           y3="3.5252"
                           yFract="0.39298837"
                           z3="8.00046"
                           zFract="0.34607864"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00541"
                           xFract="0.89539709"
                           y3="1.29245"
                           yFract="0.14408199"
                           z3="7.95322"
                           zFract="0.3439618"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27553"
                           xFract="0.89334759"
                           y3="3.54029"
                           yFract="0.3946706"
                           z3="8.20734"
                           zFract="0.34852437"/>
                     <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"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31709408"
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                           z3="5.51402"
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                           yFract="0.32043513"
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                           z3="7.5200"
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                           yFract="0.39232953"
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                           yFract="0.14592363"
                           z3="7.72074"
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" 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 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08157"
                           xFract="0.07226589"
                           y3="0.58136"
                           yFract="0.06480986"
                           z3="5.37006"
                           zFract="0.24910431"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36165"
                           xFract="0.07015795"
                           y3="2.84759"
                           yFract="0.31744859"
                           z3="5.52739"
                           zFract="0.24904382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64008"
                           xFract="0.31755673"
                           y3="0.61785"
                           yFract="0.06887776"
                           z3="5.51815"
                           zFract="0.24864314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9406"
                           xFract="0.31790107"
                           y3="2.8755"
                           yFract="0.32055999"
                           z3="5.73791"
                           zFract="0.25148154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19473"
                           xFract="0.1385194"
                           y3="1.32598"
                           yFract="0.1478199"
                           z3="7.53658"
                           zFract="0.34679921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53673"
                           xFract="0.14583042"
                           y3="3.53038"
                           yFract="0.39356584"
                           z3="7.74246"
                           zFract="0.34895242"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78301"
                           xFract="0.38934844"
                           y3="1.31456"
                           yFract="0.1465468"
                           z3="7.72844"
                           zFract="0.34839589"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11127"
                           xFract="0.39574278"
                           y3="3.51155"
                           yFract="0.39146667"
                           z3="7.90907"
                           zFract="0.34941059"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64048"
                           xFract="0.06799137"
                           y3="5.1127"
                           yFract="0.56996245"
                           z3="5.67863"
                           zFract="0.24870166"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91875"
                           xFract="0.06666083"
                           y3="7.36178"
                           yFract="0.8206893"
                           z3="5.8620"
                           zFract="0.2499028"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24089"
                           xFract="0.32013178"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.85988"
                           zFract="0.24976725"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51451"
                           xFract="0.31983665"
                           y3="7.32112"
                           yFract="0.81615654"
                           z3="6.06889"
                           zFract="0.25223539"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79372"
                           xFract="0.14419208"
                           y3="5.74796"
                           yFract="0.64078107"
                           z3="7.83728"
                           zFract="0.34609248"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09547"
                           xFract="0.14274505"
                           y3="8.04001"
                           yFract="0.8962982"
                           z3="8.06951"
                           zFract="0.34945784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42092"
                           xFract="0.39742557"
                           y3="5.76099"
                           yFract="0.64223365"
                           z3="8.13308"
                           zFract="0.35243675"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69004"
                           xFract="0.39440757"
                           y3="8.02453"
                           yFract="0.8945725"
                           z3="8.25033"
                           zFract="0.35052262"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21953"
                           xFract="0.56636663"
                           y3="0.62742"
                           yFract="0.06994462"
                           z3="5.70293"
                           zFract="0.24989642"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52971"
                           xFract="0.57004869"
                           y3="2.84178"
                           yFract="0.31680089"
                           z3="5.83798"
                           zFract="0.24878521"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80406"
                           xFract="0.81700754"
                           y3="0.61286"
                           yFract="0.06832147"
                           z3="5.83047"
                           zFract="0.24847651"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12487"
                           xFract="0.81868904"
                           y3="2.88175"
                           yFract="0.32125673"
                           z3="5.99809"
                           zFract="0.24877921"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40884"
                           xFract="0.64304646"
                           y3="1.31684"
                           yFract="0.14680098"
                           z3="7.8853"
                           zFract="0.3482111"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.76346"
                           xFract="0.65130084"
                           y3="3.52622"
                           yFract="0.39310208"
                           z3="7.99011"
                           zFract="0.34555417"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9997"
                           xFract="0.89322751"
                           y3="1.32158"
                           yFract="0.14732939"
                           z3="7.94293"
                           zFract="0.34344446"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25937"
                           xFract="0.89142898"
                           y3="3.54671"
                           yFract="0.3953863"
                           z3="8.1844"
                           zFract="0.34747866"/>
                     <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="8.79478"
                           xFract="0.56654146"
                           y3="5.10708"
                           yFract="0.56933594"
                           z3="5.99265"
                           zFract="0.24864416"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09405"
                           xFract="0.56548719"
                           y3="7.38774"
                           yFract="0.82358332"
                           z3="6.18354"
                           zFract="0.25008654"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39747"
                           xFract="0.81793213"
                           y3="5.11063"
                           yFract="0.56973169"
                           z3="6.14278"
                           zFract="0.24820671"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68589"
                           xFract="0.81866226"
                           y3="7.34027"
                           yFract="0.81829137"
                           z3="6.34258"
                           zFract="0.2501857"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97509"
                           xFract="0.6409286"
                           y3="5.82212"
                           yFract="0.64904841"
                           z3="8.12238"
                           zFract="0.34446007"/>
                     <atom elementType="Cu"
                           id="a62"
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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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"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.08171"
                           xFract="0.07190736"
                           y3="0.58806"
                           yFract="0.06555677"
                           z3="5.36948"
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                           xFract="0.07001238"
                           y3="2.84955"
                           yFract="0.31766709"
                           z3="5.52391"
                           zFract="0.24887756"/>
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                           x3="3.64208"
                           xFract="0.31769509"
                           y3="0.61884"
                           yFract="0.06898812"
                           z3="5.52069"
                           zFract="0.24875548"/>
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                           xFract="0.31795845"
                           y3="2.87619"
                           yFract="0.32063691"
                           z3="5.74146"
                           zFract="0.25164492"/>
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                           x3="2.19133"
                           xFract="0.13833846"
                           y3="1.32332"
                           yFract="0.14752337"
                           z3="7.54679"
                           zFract="0.34729486"/>
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                           xFract="0.14554628"
                           y3="3.53722"
                           yFract="0.39432836"
                           z3="7.73984"
                           zFract="0.3488146"/>
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                           x3="4.78609"
                           xFract="0.38945514"
                           y3="1.3180"
                           yFract="0.14693029"
                           z3="7.73318"
                           zFract="0.34860474"/>
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                           x3="6.10524"
                           xFract="0.3952343"
                           y3="3.51021"
                           yFract="0.39131729"
                           z3="7.9057"
                           zFract="0.34927134"/>
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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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
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                           zFract="0.15000403"/>
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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07974"
                           xFract="0.07138764"
                           y3="0.59399"
                           yFract="0.06621785"
                           z3="5.37204"
                           zFract="0.24918185"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35877"
                           xFract="0.0694142"
                           y3="2.85597"
                           yFract="0.31838279"
                           z3="5.52175"
                           zFract="0.24877221"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64577"
                           xFract="0.31792517"
                           y3="0.62112"
                           yFract="0.06924229"
                           z3="5.52548"
                           zFract="0.24896687"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93819"
                           xFract="0.31763757"
                           y3="2.87605"
                           yFract="0.3206213"
                           z3="5.74402"
                           zFract="0.25177566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18619"
                           xFract="0.13824031"
                           y3="1.31614"
                           yFract="0.14672294"
                           z3="7.55482"
                           zFract="0.34770029"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53168"
                           xFract="0.14411058"
                           y3="3.55256"
                           yFract="0.39603846"
                           z3="7.73571"
                           zFract="0.34861169"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79075"
                           xFract="0.38997224"
                           y3="1.3168"
                           yFract="0.14679652"
                           z3="7.74006"
                           zFract="0.34891769"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10253"
                           xFract="0.39458362"
                           y3="3.51721"
                           yFract="0.39209765"
                           z3="7.90461"
                           zFract="0.34921607"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6351"
                           xFract="0.06749186"
                           y3="5.11233"
                           yFract="0.56992121"
                           z3="5.69035"
                           zFract="0.24927039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91268"
                           xFract="0.06641393"
                           y3="7.35566"
                           yFract="0.82000705"
                           z3="5.84547"
                           zFract="0.24915116"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23469"
                           xFract="0.31941418"
                           y3="5.10091"
                           yFract="0.56864811"
                           z3="5.8570"
                           zFract="0.2496458"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51901"
                           xFract="0.32023777"
                           y3="7.32173"
                           yFract="0.81622454"
                           z3="6.05892"
                           zFract="0.25175131"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79734"
                           xFract="0.14420327"
                           y3="5.75406"
                           yFract="0.6414611"
                           z3="7.8358"
                           zFract="0.34600206"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09273"
                           xFract="0.14196319"
                           y3="8.04932"
                           yFract="0.89733608"
                           z3="8.0568"
                           zFract="0.34885092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41317"
                           xFract="0.39655259"
                           y3="5.76322"
                           yFract="0.64248225"
                           z3="8.12953"
                           zFract="0.35228801"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68214"
                           xFract="0.39461904"
                           y3="8.00697"
                           yFract="0.89261491"
                           z3="8.23811"
                           zFract="0.34999857"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2172"
                           xFract="0.56551168"
                           y3="0.63876"
                           yFract="0.0712088"
                           z3="5.70393"
                           zFract="0.24993136"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52991"
                           xFract="0.57004747"
                           y3="2.84215"
                           yFract="0.31684214"
                           z3="5.84675"
                           zFract="0.24919752"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80721"
                           xFract="0.81731926"
                           y3="0.61273"
                           yFract="0.06830698"
                           z3="5.83426"
                           zFract="0.24864633"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12194"
                           xFract="0.81804597"
                           y3="2.88823"
                           yFract="0.32197912"
                           z3="5.99018"
                           zFract="0.24840389"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41106"
                           xFract="0.64324273"
                           y3="1.31717"
                           yFract="0.14683777"
                           z3="7.88312"
                           zFract="0.34810136"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74833"
                           xFract="0.64942071"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="8.00069"
                           zFract="0.34608411"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00552"
                           xFract="0.89410941"
                           y3="1.31583"
                           yFract="0.14668838"
                           z3="7.94063"
                           zFract="0.34332882"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2586"
                           xFract="0.89120572"
                           y3="3.54939"
                           yFract="0.39568507"
                           z3="8.17978"
                           zFract="0.34725858"/>
                     <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="8.80114"
                           xFract="0.56718623"
                           y3="5.10654"
                           yFract="0.56927574"
                           z3="5.99469"
                           zFract="0.2487229"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10024"
                           xFract="0.56618995"
                           y3="7.38586"
                           yFract="0.82337373"
                           z3="6.18304"
                           zFract="0.25004824"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40175"
                           xFract="0.81815872"
                           y3="5.1140"
                           yFract="0.57010738"
                           z3="6.13787"
                           zFract="0.24795723"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6830"
                           xFract="0.81818521"
                           y3="7.34383"
                           yFract="0.81868824"
                           z3="6.34938"
                           zFract="0.25050871"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97114"
                           xFract="0.64086164"
                           y3="5.81645"
                           yFract="0.64841632"
                           z3="8.11356"
                           zFract="0.34406507"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23162"
                           xFract="0.64003323"
                           y3="8.02552"
                           yFract="0.89468286"
                           z3="8.35689"
                           zFract="0.34821146"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5350"
                           xFract="0.88867098"
                           y3="5.8169"
                           yFract="0.64846648"
                           z3="8.34012"
                           zFract="0.34734849"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87665"
                           xFract="0.89489307"
                           y3="8.0403"
                           yFract="0.89633053"
                           z3="8.54466"
                           zFract="0.34940779"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.21301"
                           xFract="0.12419364"
                           y3="6.83796"
                           yFract="0.76229399"
                           z3="10.02585"
                           zFract="0.44625237"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.16605"
                           xFract="0.28445036"
                           y3="0.38887"
                           yFract="0.04335113"
                           z3="9.67418"
                           zFract="0.44634849"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.49112"
                           xFract="0.51168912"
                           y3="3.82554"
                           yFract="0.42647019"
                           z3="10.07357"
                           zFract="0.44695991"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="7.1240"
                           xFract="0.70251036"
                           y3="-0.24981"
                           yFract="-0.02784875"
                           z3="9.87505"
                           zFract="0.44546539"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="12.35009"
                           xFract="0.9558693"
                           y3="4.28492"
                           yFract="0.47768176"
                           z3="10.33844"
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                  <formula concise="Br5Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07891"
                           xFract="0.07116747"
                           y3="0.59651"
                           yFract="0.06649878"
                           z3="5.37312"
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                           xFract="0.06916166"
                           y3="2.85869"
                           yFract="0.31868601"
                           z3="5.52083"
                           zFract="0.24872732"/>
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                           xFract="0.31802306"
                           y3="0.62209"
                           yFract="0.06935043"
                           z3="5.52752"
                           zFract="0.2490569"/>
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                           xFract="0.3175017"
                           y3="2.87599"
                           yFract="0.32061461"
                           z3="5.7451"
                           zFract="0.25183084"/>
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                           x3="2.1840"
                           xFract="0.13819743"
                           y3="1.3131"
                           yFract="0.14638404"
                           z3="7.55823"
                           zFract="0.34787247"/>
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                           xFract="0.14350065"
                           y3="3.55907"
                           yFract="0.39676419"
                           z3="7.73396"
                           zFract="0.34852572"/>
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                           x3="4.79273"
                           xFract="0.39019195"
                           y3="1.31629"
                           yFract="0.14673966"
                           z3="7.74298"
                           zFract="0.34905051"/>
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                           x3="6.10138"
                           xFract="0.39430753"
                           y3="3.52018"
                           yFract="0.39242874"
                           z3="7.90415"
                           zFract="0.34919274"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06748565"
                           y3="5.11185"
                           yFract="0.5698677"
                           z3="5.69536"
                           zFract="0.24950839"/>
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                           xFract="0.06639083"
                           y3="7.3539"
                           yFract="0.81981084"
                           z3="5.84224"
                           zFract="0.24900541"/>
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                           x3="6.23276"
                           xFract="0.3191732"
                           y3="5.10189"
                           yFract="0.56875736"
                           z3="5.85683"
                           zFract="0.24964171"/>
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                           xFract="0.32019968"
                           y3="7.32259"
                           yFract="0.81632041"
                           z3="6.05531"
                           zFract="0.25157937"/>
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                           xFract="0.14417908"
                           y3="5.75601"
                           yFract="0.64167848"
                           z3="7.83501"
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                           xFract="0.14176587"
                           y3="8.05256"
                           yFract="0.89769727"
                           z3="8.05144"
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                           y3="5.7630"
                           yFract="0.64245773"
                           z3="8.12621"
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                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" 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 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08103"
                           xFract="0.07133408"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.37064"
                           zFract="0.24910676"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35667"
                           xFract="0.06907405"
                           y3="2.85844"
                           yFract="0.31865814"
                           z3="5.52501"
                           zFract="0.24892785"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6467"
                           xFract="0.31778406"
                           y3="0.62528"
                           yFract="0.06970605"
                           z3="5.53081"
                           zFract="0.24920854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9316"
                           xFract="0.31710828"
                           y3="2.87411"
                           yFract="0.32040503"
                           z3="5.74561"
                           zFract="0.25187289"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19254"
                           xFract="0.13923286"
                           y3="1.30932"
                           yFract="0.14596265"
                           z3="7.56154"
                           zFract="0.3480102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5241"
                           xFract="0.14304412"
                           y3="3.55857"
                           yFract="0.39670845"
                           z3="7.7336"
                           zFract="0.34852404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7915"
                           xFract="0.39026186"
                           y3="1.31289"
                           yFract="0.14636063"
                           z3="7.74816"
                           zFract="0.34930397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09517"
                           xFract="0.39339405"
                           y3="3.52582"
                           yFract="0.39305749"
                           z3="7.90223"
                           zFract="0.34911071"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63978"
                           xFract="0.06796314"
                           y3="5.11199"
                           yFract="0.5698833"
                           z3="5.69572"
                           zFract="0.24951065"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91206"
                           xFract="0.06647061"
                           y3="7.35356"
                           yFract="0.81977294"
                           z3="5.84333"
                           zFract="0.24905555"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23107"
                           xFract="0.31890266"
                           y3="5.10382"
                           yFract="0.56897251"
                           z3="5.85496"
                           zFract="0.2495552"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51407"
                           xFract="0.31944816"
                           y3="7.32735"
                           yFract="0.81685105"
                           z3="6.04414"
                           zFract="0.2510593"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80241"
                           xFract="0.14376988"
                           y3="5.77069"
                           yFract="0.64331501"
                           z3="7.84314"
                           zFract="0.34630574"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08953"
                           xFract="0.14174105"
                           y3="8.04775"
                           yFract="0.89716106"
                           z3="8.04202"
                           zFract="0.34816591"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40564"
                           xFract="0.39561257"
                           y3="5.76704"
                           yFract="0.64290811"
                           z3="8.10744"
                           zFract="0.35126182"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67652"
                           xFract="0.3950387"
                           y3="7.98963"
                           yFract="0.89068185"
                           z3="8.21171"
                           zFract="0.348799"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22088"
                           xFract="0.56566138"
                           y3="0.64247"
                           yFract="0.07162239"
                           z3="5.69673"
                           zFract="0.24957507"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52664"
                           xFract="0.56942485"
                           y3="2.84767"
                           yFract="0.3174575"
                           z3="5.8489"
                           zFract="0.24929911"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8095"
                           xFract="0.81781161"
                           y3="0.60785"
                           yFract="0.06776296"
                           z3="5.83406"
                           zFract="0.24863845"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11761"
                           xFract="0.8173964"
                           y3="2.89239"
                           yFract="0.32244288"
                           z3="5.99532"
                           zFract="0.24865179"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41136"
                           xFract="0.64378762"
                           y3="1.30788"
                           yFract="0.14580212"
                           z3="7.88873"
                           zFract="0.34838052"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7364"
                           xFract="0.64829971"
                           y3="3.53316"
                           yFract="0.39387575"
                           z3="8.01487"
                           zFract="0.34678808"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00417"
                           xFract="0.89418104"
                           y3="1.31219"
                           yFract="0.1462826"
                           z3="7.9466"
                           zFract="0.34362028"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25707"
                           xFract="0.89145154"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="8.17893"
                           zFract="0.34723476"/>
                     <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="8.79467"
                           xFract="0.56655137"
                           y3="5.10671"
                           yFract="0.56929469"
                           z3="5.9929"
                           zFract="0.24865689"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10548"
                           xFract="0.56688083"
                           y3="7.38254"
                           yFract="0.82300362"
                           z3="6.17507"
                           zFract="0.24966288"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40673"
                           xFract="0.81875395"
                           y3="5.11195"
                           yFract="0.56987884"
                           z3="6.13234"
                           zFract="0.24768554"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68482"
                           xFract="0.81804739"
                           y3="7.34948"
                           yFract="0.8193181"
                           z3="6.34243"
                           zFract="0.25016633"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96958"
                           xFract="0.64137999"
                           y3="5.8044"
                           yFract="0.64707299"
                           z3="8.11064"
                           zFract="0.34395202"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24149"
                           xFract="0.64155762"
                           y3="8.01525"
                           yFract="0.89353797"
                           z3="8.35077"
                           zFract="0.34791158"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53998"
                           xFract="0.8896105"
                           y3="5.80865"
                           yFract="0.64754678"
                           z3="8.33834"
                           zFract="0.34726397"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87125"
                           xFract="0.89441551"
                           y3="8.0395"
                           yFract="0.89624135"
                           z3="8.54933"
                           zFract="0.3496449"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.20854"
                           xFract="0.12262705"
                           y3="6.85839"
                           yFract="0.76457152"
                           z3="10.02986"
                           zFract="0.44642022"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.26205"
                           xFract="0.29401281"
                           y3="0.38378"
                           yFract="0.04278369"
                           z3="9.66749"
                           zFract="0.44576455"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.45583"
                           xFract="0.50754259"
                           y3="3.83878"
                           yFract="0.42794619"
                           z3="10.06852"
                           zFract="0.44680152"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="7.10384"
                           xFract="0.70065545"
                           y3="-0.2515"
                           yFract="-0.02803715"
                           z3="9.87446"
                           zFract="0.44549856"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="12.34124"
                           xFract="0.95614831"
                           y3="4.26449"
                           yFract="0.47540423"
                           z3="10.34006"
                           zFract="0.44479663"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a7 a41" order="S"/>
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                     <bond atomRefs2="a7 a37" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
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               <molecule id="calculation.position.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           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"/>
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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"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08171"
                           xFract="0.07138759"
                           y3="0.59742"
                           yFract="0.06660022"
                           z3="5.36983"
                           zFract="0.24906624"/>
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                           x3="2.35633"
                           xFract="0.06904562"
                           y3="2.85836"
                           yFract="0.31864922"
                           z3="5.52636"
                           zFract="0.24899262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64649"
                           xFract="0.31770656"
                           y3="0.62631"
                           yFract="0.06982087"
                           z3="5.53187"
                           zFract="0.24925741"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92994"
                           xFract="0.31698225"
                           y3="2.87349"
                           yFract="0.32033591"
                           z3="5.74577"
                           zFract="0.25188626"/>
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                           id="a13"
                           x3="2.19531"
                           xFract="0.13956892"
                           y3="1.30809"
                           yFract="0.14582553"
                           z3="7.56261"
                           zFract="0.34805472"/>
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                           id="a14"
                           x3="3.52248"
                           xFract="0.14289641"
                           y3="3.55841"
                           yFract="0.39669061"
                           z3="7.73348"
                           zFract="0.34852332"/>
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                           id="a15"
                           x3="4.7911"
                           xFract="0.39028428"
                           y3="1.31179"
                           yFract="0.146238"
                           z3="7.74984"
                           zFract="0.34938617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09316"
                           xFract="0.39309868"
                           y3="3.52764"
                           yFract="0.39326038"
                           z3="7.9016"
                           zFract="0.34908377"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           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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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.6414"
                           xFract="0.06811751"
                           y3="5.11203"
                           yFract="0.56988776"
                           z3="5.69583"
                           zFract="0.24951109"/>
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                           id="a26"
                           x3="4.91226"
                           xFract="0.06649605"
                           y3="7.35345"
                           yFract="0.81976068"
                           z3="5.84368"
                           zFract="0.24907166"/>
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                           x3="6.23052"
                           xFract="0.31881507"
                           y3="5.10444"
                           yFract="0.56904163"
                           z3="5.85436"
                           zFract="0.24952746"/>
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                           xFract="0.31920508"
                           y3="7.32889"
                           yFract="0.81702273"
                           z3="6.04053"
                           zFract="0.25089123"/>
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                           x3="4.80377"
                           xFract="0.14363757"
                           y3="5.77544"
                           yFract="0.64384453"
                           z3="7.84578"
                           zFract="0.34641836"/>
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                           x3="6.08855"
                           xFract="0.14173295"
                           y3="8.04619"
                           yFract="0.89698715"
                           z3="8.03897"
                           zFract="0.34802753"/>
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                           x3="7.40371"
                           xFract="0.39535327"
                           y3="5.76835"
                           yFract="0.64305414"
                           z3="8.10136"
                           zFract="0.35097853"/>
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                           x3="8.6756"
                           xFract="0.3951519"
                           y3="7.98599"
                           yFract="0.89027607"
                           z3="8.20505"
                           zFract="0.34849372"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           z3="1.90692"
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                           z3="3.96452"
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
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               <molecule id="calculation.position.24">
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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"/>
                     <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"
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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"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08121"
                           xFract="0.07122154"
                           y3="0.59954"
                           yFract="0.06683656"
                           z3="5.3720"
                           zFract="0.24916646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35467"
                           xFract="0.06916559"
                           y3="2.85331"
                           yFract="0.31808625"
                           z3="5.52866"
                           zFract="0.24911428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64754"
                           xFract="0.31785193"
                           y3="0.62552"
                           yFract="0.06973281"
                           z3="5.52533"
                           zFract="0.24894734"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93176"
                           xFract="0.31737252"
                           y3="2.86963"
                           yFract="0.3199056"
                           z3="5.74569"
                           zFract="0.25188368"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20162"
                           xFract="0.14048541"
                           y3="1.30257"
                           yFract="0.14521016"
                           z3="7.56098"
                           zFract="0.34796887"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52591"
                           xFract="0.14365778"
                           y3="3.55067"
                           yFract="0.39582776"
                           z3="7.73873"
                           zFract="0.34877388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79542"
                           xFract="0.39088013"
                           y3="1.30858"
                           yFract="0.14588015"
                           z3="7.74457"
                           zFract="0.34913059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08774"
                           xFract="0.39283187"
                           y3="3.52301"
                           yFract="0.39274423"
                           z3="7.89867"
                           zFract="0.34896899"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.64629"
                           xFract="0.06840139"
                           y3="5.11543"
                           yFract="0.57026679"
                           z3="5.69119"
                           zFract="0.24927253"/>
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                           id="a26"
                           x3="4.91113"
                           xFract="0.06611527"
                           y3="7.35834"
                           yFract="0.82030581"
                           z3="5.84709"
                           zFract="0.24922754"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22556"
                           xFract="0.31843112"
                           y3="5.10272"
                           yFract="0.56884989"
                           z3="5.85124"
                           zFract="0.24939754"/>
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                           id="a28"
                           x3="7.51122"
                           xFract="0.31895665"
                           y3="7.33124"
                           yFract="0.81728471"
                           z3="6.03055"
                           zFract="0.25042027"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79652"
                           xFract="0.14310279"
                           y3="5.77245"
                           yFract="0.64351121"
                           z3="7.84826"
                           zFract="0.3465612"/>
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                           id="a30"
                           x3="6.08995"
                           xFract="0.14183274"
                           y3="8.04683"
                           yFract="0.8970585"
                           z3="8.04007"
                           zFract="0.34807429"/>
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                           x3="7.40573"
                           xFract="0.39556186"
                           y3="5.76811"
                           yFract="0.64302739"
                           z3="8.08395"
                           zFract="0.35015223"/>
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                           id="a32"
                           x3="8.6827"
                           xFract="0.39562887"
                           y3="7.98976"
                           yFract="0.89069635"
                           z3="8.19855"
                           zFract="0.34816046"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22076"
                           xFract="0.56576806"
                           y3="0.64034"
                           yFract="0.07138494"
                           z3="5.7007"
                           zFract="0.24976615"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52307"
                           xFract="0.56924857"
                           y3="2.84463"
                           yFract="0.31711861"
                           z3="5.85187"
                           zFract="0.24945452"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80973"
                           xFract="0.81751509"
                           y3="0.61359"
                           yFract="0.06840285"
                           z3="5.83635"
                           zFract="0.24873617"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10994"
                           xFract="0.81679992"
                           y3="2.88978"
                           yFract="0.32215192"
                           z3="6.00879"
                           zFract="0.24931338"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40786"
                           xFract="0.64335267"
                           y3="1.30962"
                           yFract="0.14599609"
                           z3="7.88653"
                           zFract="0.34828398"/>
                     <atom elementType="Cu"
                           id="a46"
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                           xFract="0.64928269"
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                           z3="8.01684"
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                     <bond atomRefs2="a35 a39" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</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>
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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="1.07969"
                           xFract="0.07101019"
                           y3="0.6007"
                           yFract="0.06696588"
                           z3="5.37428"
                           zFract="0.24927641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35416"
                           xFract="0.06915406"
                           y3="2.85263"
                           yFract="0.31801044"
                           z3="5.5303"
                           zFract="0.24919422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64834"
                           xFract="0.3180431"
                           y3="0.62347"
                           yFract="0.06950427"
                           z3="5.51757"
                           zFract="0.24858257"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93064"
                           xFract="0.31735755"
                           y3="2.86795"
                           yFract="0.31971831"
                           z3="5.74257"
                           zFract="0.25174261"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20357"
                           xFract="0.14092601"
                           y3="1.29803"
                           yFract="0.14470404"
                           z3="7.55698"
                           zFract="0.34778223"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52563"
                           xFract="0.14393558"
                           y3="3.54518"
                           yFract="0.39521574"
                           z3="7.7413"
                           zFract="0.34890504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79984"
                           xFract="0.39151674"
                           y3="1.30481"
                           yFract="0.14545988"
                           z3="7.73887"
                           zFract="0.34885538"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08723"
                           xFract="0.39283977"
                           y3="3.52198"
                           yFract="0.39262941"
                           z3="7.90012"
                           zFract="0.34904055"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64655"
                           xFract="0.06862644"
                           y3="5.11183"
                           yFract="0.56986547"
                           z3="5.69137"
                           zFract="0.24928628"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91125"
                           xFract="0.06584477"
                           y3="7.36342"
                           yFract="0.82087213"
                           z3="5.85084"
                           zFract="0.24939552"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2221"
                           xFract="0.31818218"
                           y3="5.10118"
                           yFract="0.56867821"
                           z3="5.84908"
                           zFract="0.24930825"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5095"
                           xFract="0.31870487"
                           y3="7.33278"
                           yFract="0.81745639"
                           z3="6.02567"
                           zFract="0.25019257"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79098"
                           xFract="0.14278995"
                           y3="5.76844"
                           yFract="0.64306418"
                           z3="7.85306"
                           zFract="0.3468102"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09399"
                           xFract="0.14223381"
                           y3="8.04664"
                           yFract="0.89703731"
                           z3="8.04169"
                           zFract="0.34813933"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40959"
                           xFract="0.39608936"
                           y3="5.76533"
                           yFract="0.64271747"
                           z3="8.0684"
                           zFract="0.34941256"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68592"
                           xFract="0.39591292"
                           y3="7.99025"
                           yFract="0.89075097"
                           z3="8.19346"
                           zFract="0.34791036"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22098"
                           xFract="0.56622025"
                           y3="0.63258"
                           yFract="0.07051985"
                           z3="5.70283"
                           zFract="0.24987891"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52005"
                           xFract="0.5689883"
                           y3="2.84406"
                           yFract="0.31705506"
                           z3="5.85041"
                           zFract="0.24939535"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8081"
                           xFract="0.81728645"
                           y3="0.61487"
                           yFract="0.06854555"
                           z3="5.83727"
                           zFract="0.24878211"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10865"
                           xFract="0.81674075"
                           y3="2.8886"
                           yFract="0.32202037"
                           z3="6.0066"
                           zFract="0.24921582"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40426"
                           xFract="0.643028"
                           y3="1.3092"
                           yFract="0.14594927"
                           z3="7.88598"
                           zFract="0.34826914"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7317"
                           xFract="0.64856785"
                           y3="3.52015"
                           yFract="0.3924254"
                           z3="8.02694"
                           zFract="0.34739247"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00272"
                           xFract="0.89431742"
                           y3="1.30721"
                           yFract="0.14572743"
                           z3="7.95692"
                           zFract="0.34411937"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2511"
                           xFract="0.89194288"
                           y3="3.52306"
                           yFract="0.3927498"
                           z3="8.18945"
                           zFract="0.34778013"/>
                     <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"
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                           zFract="0.15000418"/>
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                           zFract="0.15000385"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</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="1.07854"
                           xFract="0.07085627"
                           y3="0.60147"
                           yFract="0.06705172"
                           z3="5.37317"
                           zFract="0.2492261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35465"
                           xFract="0.06909425"
                           y3="2.85456"
                           yFract="0.3182256"
                           z3="5.5295"
                           zFract="0.24915186"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64812"
                           xFract="0.31809902"
                           y3="0.62208"
                           yFract="0.06934932"
                           z3="5.51577"
                           zFract="0.24850066"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92869"
                           xFract="0.31720737"
                           y3="2.86726"
                           yFract="0.31964139"
                           z3="5.74161"
                           zFract="0.25170413"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20369"
                           xFract="0.14105145"
                           y3="1.29598"
                           yFract="0.14447551"
                           z3="7.55269"
                           zFract="0.34758304"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52645"
                           xFract="0.14420088"
                           y3="3.54183"
                           yFract="0.39484228"
                           z3="7.73773"
                           zFract="0.34873994"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79979"
                           xFract="0.39166739"
                           y3="1.30201"
                           yFract="0.14514773"
                           z3="7.73503"
                           zFract="0.34867914"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08529"
                           xFract="0.39251619"
                           y3="3.52443"
                           yFract="0.39290253"
                           z3="7.89783"
                           zFract="0.34893409"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64386"
                           xFract="0.06860742"
                           y3="5.10749"
                           yFract="0.56938164"
                           z3="5.69634"
                           zFract="0.24953562"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91075"
                           xFract="0.06593916"
                           y3="7.36085"
                           yFract="0.82058563"
                           z3="5.85291"
                           zFract="0.24949885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21995"
                           xFract="0.31790549"
                           y3="5.10242"
                           yFract="0.56881644"
                           z3="5.84957"
                           zFract="0.24933549"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50804"
                           xFract="0.3185965"
                           y3="7.33219"
                           yFract="0.81739062"
                           z3="6.02777"
                           zFract="0.25029678"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79323"
                           xFract="0.14295302"
                           y3="5.76942"
                           yFract="0.64317343"
                           z3="7.85713"
                           zFract="0.34699397"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09817"
                           xFract="0.14285111"
                           y3="8.0428"
                           yFract="0.89660923"
                           z3="8.03907"
                           zFract="0.34801015"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40911"
                           xFract="0.39596466"
                           y3="5.76674"
                           yFract="0.64287466"
                           z3="8.06364"
                           zFract="0.34918716"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68451"
                           xFract="0.39589379"
                           y3="7.98814"
                           yFract="0.89051575"
                           z3="8.19335"
                           zFract="0.34791276"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22207"
                           xFract="0.56656773"
                           y3="0.62822"
                           yFract="0.0700338"
                           z3="5.69747"
                           zFract="0.24963032"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51894"
                           xFract="0.56880104"
                           y3="2.8455"
                           yFract="0.31721559"
                           z3="5.84912"
                           zFract="0.24933532"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8066"
                           xFract="0.81730361"
                           y3="0.61195"
                           yFract="0.06822003"
                           z3="5.83709"
                           zFract="0.24878283"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10813"
                           xFract="0.81671547"
                           y3="2.88815"
                           yFract="0.3219702"
                           z3="6.00928"
                           zFract="0.24934443"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40548"
                           xFract="0.64322978"
                           y3="1.30769"
                           yFract="0.14578094"
                           z3="7.8830"
                           zFract="0.34812763"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73343"
                           xFract="0.64878339"
                           y3="3.51928"
                           yFract="0.39232841"
                           z3="8.02569"
                           zFract="0.34732999"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0019"
                           xFract="0.89445251"
                           y3="1.30335"
                           yFract="0.14529712"
                           z3="7.95932"
                           zFract="0.34424134"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25022"
                           xFract="0.8921077"
                           y3="3.51856"
                           yFract="0.39224814"
                           z3="8.19007"
                           zFract="0.34781942"/>
                     <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="8.7909"
                           xFract="0.56662231"
                           y3="5.09887"
                           yFract="0.56842069"
                           z3="5.98678"
                           zFract="0.2483923"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10603"
                           xFract="0.56757038"
                           y3="7.37108"
                           yFract="0.82172606"
                           z3="6.16646"
                           zFract="0.24927448"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40774"
                           xFract="0.81953183"
                           y3="5.0997"
                           yFract="0.56851322"
                           z3="6.13541"
                           zFract="0.24784784"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69035"
                           xFract="0.81913225"
                           y3="7.33957"
                           yFract="0.81821334"
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                  <formula concise="Br5Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
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               <molecule id="calculation.position.29">
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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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                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60129"
                           yFract="0.06703165"
                           z3="5.3715"
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                           xFract="0.06912744"
                           y3="2.85344"
                           yFract="0.31810074"
                           z3="5.5277"
                           zFract="0.24906973"/>
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                           y3="0.6202"
                           yFract="0.06913973"
                           z3="5.51611"
                           zFract="0.24852081"/>
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                           xFract="0.31744507"
                           y3="2.86526"
                           yFract="0.31941843"
                           z3="5.74015"
                           zFract="0.25163485"/>
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                           x3="2.20285"
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                           y3="1.29493"
                           yFract="0.14435846"
                           z3="7.54975"
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                           xFract="0.14417412"
                           y3="3.54078"
                           yFract="0.39472522"
                           z3="7.73769"
                           zFract="0.34874235"/>
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                           x3="4.80026"
                           xFract="0.39185887"
                           y3="1.29938"
                           yFract="0.14485454"
                           z3="7.73247"
                           zFract="0.34856148"/>
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                           xFract="0.39253717"
                           y3="3.52494"
                           yFract="0.39295939"
                           z3="7.89632"
                           zFract="0.34886057"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           x3="7.77327"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
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                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</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="1.0772"
                           xFract="0.0707384"
                           y3="0.60126"
                           yFract="0.06702831"
                           z3="5.37128"
                           zFract="0.24914121"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35431"
                           xFract="0.06913246"
                           y3="2.85328"
                           yFract="0.31808291"
                           z3="5.52746"
                           zFract="0.24905879"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64773"
                           xFract="0.31818016"
                           y3="0.61994"
                           yFract="0.06911075"
                           z3="5.51616"
                           zFract="0.24852375"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93018"
                           xFract="0.31747746"
                           y3="2.86499"
                           yFract="0.31938833"
                           z3="5.73996"
                           zFract="0.25162582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20274"
                           xFract="0.1410257"
                           y3="1.29479"
                           yFract="0.14434285"
                           z3="7.54936"
                           zFract="0.34743076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52545"
                           xFract="0.14417029"
                           y3="3.54064"
                           yFract="0.39470962"
                           z3="7.73769"
                           zFract="0.34874293"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80032"
                           xFract="0.39188466"
                           y3="1.29902"
                           yFract="0.14481441"
                           z3="7.73212"
                           zFract="0.3485454"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08587"
                           xFract="0.39254005"
                           y3="3.52501"
                           yFract="0.39296719"
                           z3="7.89611"
                           zFract="0.34885035"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64342"
                           xFract="0.06857932"
                           y3="5.10723"
                           yFract="0.56935266"
                           z3="5.69839"
                           zFract="0.24963399"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90947"
                           xFract="0.06605088"
                           y3="7.35661"
                           yFract="0.82011295"
                           z3="5.85177"
                           zFract="0.24945587"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21856"
                           xFract="0.31772893"
                           y3="5.10318"
                           yFract="0.56890117"
                           z3="5.84905"
                           zFract="0.24931371"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50964"
                           xFract="0.31883446"
                           y3="7.33069"
                           yFract="0.8172234"
                           z3="6.0267"
                           zFract="0.25024422"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79511"
                           xFract="0.14310199"
                           y3="5.77001"
                           yFract="0.6432392"
                           z3="7.85942"
                           zFract="0.34709553"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09981"
                           xFract="0.14302575"
                           y3="8.04251"
                           yFract="0.8965769"
                           z3="8.0353"
                           zFract="0.34782815"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40832"
                           xFract="0.39596493"
                           y3="5.76536"
                           yFract="0.64272082"
                           z3="8.06514"
                           zFract="0.34926246"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68575"
                           xFract="0.3960603"
                           y3="7.9873"
                           yFract="0.89042211"
                           z3="8.19644"
                           zFract="0.34805628"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22132"
                           xFract="0.56652744"
                           y3="0.62764"
                           yFract="0.06996914"
                           z3="5.6950"
                           zFract="0.249517"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5176"
                           xFract="0.56874036"
                           y3="2.84426"
                           yFract="0.31707736"
                           z3="5.8489"
                           zFract="0.24933089"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80704"
                           xFract="0.81745887"
                           y3="0.60992"
                           yFract="0.06799372"
                           z3="5.83618"
                           zFract="0.24874204"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10848"
                           xFract="0.81696366"
                           y3="2.88429"
                           yFract="0.32153989"
                           z3="6.01094"
                           zFract="0.24942814"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40627"
                           xFract="0.64332169"
                           y3="1.30741"
                           yFract="0.14574972"
                           z3="7.87942"
                           zFract="0.34795703"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73251"
                           xFract="0.64875054"
                           y3="3.51827"
                           yFract="0.39221582"
                           z3="8.02653"
                           zFract="0.34737394"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00103"
                           xFract="0.8945028"
                           y3="1.30093"
                           yFract="0.14502733"
                           z3="7.95933"
                           zFract="0.34424836"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25054"
                           xFract="0.89218639"
                           y3="3.5177"
                           yFract="0.39215227"
                           z3="8.19141"
                           zFract="0.34788311"/>
                     <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="8.79056"
                           xFract="0.56667163"
                           y3="5.09739"
                           yFract="0.5682557"
                           z3="5.98461"
                           zFract="0.24829344"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10585"
                           xFract="0.56776622"
                           y3="7.36724"
                           yFract="0.82129798"
                           z3="6.1685"
                           zFract="0.24937759"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40757"
                           xFract="0.81957704"
                           y3="5.09859"
                           yFract="0.56838947"
                           z3="6.13563"
                           zFract="0.24786055"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68959"
                           xFract="0.81920595"
                           y3="7.33692"
                           yFract="0.81791792"
                           z3="6.34249"
                           zFract="0.25017638"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96993"
                           xFract="0.64252945"
                           y3="5.78431"
                           yFract="0.64483336"
                           z3="8.10572"
                           zFract="0.34375259"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23821"
                           xFract="0.6425311"
                           y3="7.99201"
                           yFract="0.89094718"
                           z3="8.35206"
                           zFract="0.34802068"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5359"
                           xFract="0.89033617"
                           y3="5.78848"
                           yFract="0.64529823"
                           z3="8.33931"
                           zFract="0.34735516"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86805"
                           xFract="0.89470925"
                           y3="8.02864"
                           yFract="0.89503068"
                           z3="8.55165"
                           zFract="0.34978166"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.22141"
                           xFract="0.12047373"
                           y3="6.91957"
                           yFract="0.77139185"
                           z3="10.03355"
                           zFract="0.44645489"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.29855"
                           xFract="0.29450629"
                           y3="0.43843"
                           yFract="0.04887606"
                           z3="9.6585"
                           zFract="0.44514409"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.39747"
                           xFract="0.50014147"
                           y3="3.87047"
                           yFract="0.43147898"
                           z3="10.0610"
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                  <formula concise="Br5Cu64">
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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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                           z3="1.43209"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="0.61942"
                           yFract="0.06905278"
                           z3="5.51625"
                           zFract="0.24852912"/>
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                           z3="5.73956"
                           zFract="0.25160685"/>
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                           yFract="0.14431052"
                           z3="7.54856"
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                           y3="3.54035"
                           yFract="0.39467729"
                           z3="7.73767"
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                           yFract="0.14473526"
                           z3="7.73142"
                           zFract="0.34851324"/>
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                           yFract="0.39298168"
                           z3="7.8957"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.99343384"
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                           yFract="0.56892235"
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                           yFract="0.81718326"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</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="1.0762"
                           xFract="0.07081055"
                           y3="0.59822"
                           yFract="0.06668941"
                           z3="5.36852"
                           zFract="0.24901904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3545"
                           xFract="0.06926689"
                           y3="2.85119"
                           yFract="0.31784991"
                           z3="5.52615"
                           zFract="0.24899997"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64698"
                           xFract="0.31829813"
                           y3="0.61651"
                           yFract="0.06872837"
                           z3="5.51647"
                           zFract="0.24854626"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9304"
                           xFract="0.31756758"
                           y3="2.86375"
                           yFract="0.3192501"
                           z3="5.73884"
                           zFract="0.25157445"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20176"
                           xFract="0.14097317"
                           y3="1.29403"
                           yFract="0.14425812"
                           z3="7.54642"
                           zFract="0.34729623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52663"
                           xFract="0.1443882"
                           y3="3.53877"
                           yFract="0.39450115"
                           z3="7.73715"
                           zFract="0.34871718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80154"
                           xFract="0.39209922"
                           y3="1.29728"
                           yFract="0.14462043"
                           z3="7.73049"
                           zFract="0.34846794"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08531"
                           xFract="0.39259864"
                           y3="3.52298"
                           yFract="0.39274089"
                           z3="7.89355"
                           zFract="0.34873465"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64436"
                           xFract="0.06871739"
                           y3="5.10638"
                           yFract="0.5692579"
                           z3="5.69816"
                           zFract="0.24962185"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9089"
                           xFract="0.06609907"
                           y3="7.35475"
                           yFract="0.8199056"
                           z3="5.84948"
                           zFract="0.24935265"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21836"
                           xFract="0.31775568"
                           y3="5.10235"
                           yFract="0.56880864"
                           z3="5.84835"
                           zFract="0.24928267"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51166"
                           xFract="0.31910913"
                           y3="7.32926"
                           yFract="0.81706398"
                           z3="6.02605"
                           zFract="0.25021013"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79526"
                           xFract="0.14319923"
                           y3="5.76852"
                           yFract="0.6430731"
                           z3="7.86076"
                           zFract="0.34716077"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10084"
                           xFract="0.14310532"
                           y3="8.04287"
                           yFract="0.89661704"
                           z3="8.03131"
                           zFract="0.34763645"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40916"
                           xFract="0.39610055"
                           y3="5.76438"
                           yFract="0.64261157"
                           z3="8.06813"
                           zFract="0.34940265"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68785"
                           xFract="0.39630605"
                           y3="7.98653"
                           yFract="0.89033627"
                           z3="8.20031"
                           zFract="0.34823398"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22034"
                           xFract="0.56653933"
                           y3="0.62572"
                           yFract="0.0697551"
                           z3="5.69498"
                           zFract="0.24952209"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51772"
                           xFract="0.56884248"
                           y3="2.84263"
                           yFract="0.31689565"
                           z3="5.84832"
                           zFract="0.24930592"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80767"
                           xFract="0.81767858"
                           y3="0.60706"
                           yFract="0.06767489"
                           z3="5.83506"
                           zFract="0.24869219"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10786"
                           xFract="0.81708087"
                           y3="2.8811"
                           yFract="0.32118427"
                           z3="6.0120"
                           zFract="0.24948523"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40618"
                           xFract="0.64343294"
                           y3="1.30525"
                           yFract="0.14550893"
                           z3="7.87686"
                           zFract="0.34784019"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7309"
                           xFract="0.64867377"
                           y3="3.51685"
                           yFract="0.39205751"
                           z3="8.02848"
                           zFract="0.3474729"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00004"
                           xFract="0.89448651"
                           y3="1.2995"
                           yFract="0.14486792"
                           z3="7.95897"
                           zFract="0.34423663"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24875"
                           xFract="0.89210776"
                           y3="3.5160"
                           yFract="0.39196276"
                           z3="8.19066"
                           zFract="0.34785575"/>
                     <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="8.78986"
                           xFract="0.56668726"
                           y3="5.09589"
                           yFract="0.56808848"
                           z3="5.98544"
                           zFract="0.2483371"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10529"
                           xFract="0.56776263"
                           y3="7.36633"
                           yFract="0.82119653"
                           z3="6.17053"
                           zFract="0.24947644"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40604"
                           xFract="0.81949967"
                           y3="5.09732"
                           yFract="0.5682479"
                           z3="6.13661"
                           zFract="0.2479133"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68843"
                           xFract="0.81922987"
                           y3="7.33447"
                           yFract="0.81764479"
                           z3="6.34219"
                           zFract="0.25016967"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97036"
                           xFract="0.64267541"
                           y3="5.78243"
                           yFract="0.64462378"
                           z3="8.1066"
                           zFract="0.34379598"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23986"
                           xFract="0.64274224"
                           y3="7.99108"
                           yFract="0.8908435"
                           z3="8.3538"
                           zFract="0.34809951"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53506"
                           xFract="0.89028163"
                           y3="5.7880"
                           yFract="0.64524472"
                           z3="8.33915"
                           zFract="0.34735084"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86922"
                           xFract="0.89500005"
                           y3="8.02544"
                           yFract="0.89467394"
                           z3="8.55155"
                           zFract="0.34977891"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.21959"
                           xFract="0.12001626"
                           y3="6.92464"
                           yFract="0.77195705"
                           z3="10.03398"
                           zFract="0.44647195"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.30118"
                           xFract="0.29432348"
                           y3="0.4463"
                           yFract="0.04975341"
                           z3="9.65598"
                           zFract="0.44500454"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.38986"
                           xFract="0.49892218"
                           y3="3.87918"
                           yFract="0.43244997"
                           z3="10.05627"
                           zFract="0.44634682"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="7.13401"
                           xFract="0.70219686"
                           y3="-0.22674"
                           yFract="-0.02527692"
                           z3="9.8653"
                           zFract="0.44493826"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="12.3515"
                           xFract="0.95750382"
                           y3="4.25794"
                           yFract="0.47467403"
                           z3="10.3414"
                           zFract="0.44484114"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.33">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07607"
                           xFract="0.07082852"
                           y3="0.59767"
                           yFract="0.06662809"
                           z3="5.36809"
                           zFract="0.24900006"/>
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                           id="a10"
                           x3="2.35456"
                           xFract="0.06929157"
                           y3="2.85085"
                           yFract="0.31781201"
                           z3="5.52599"
                           zFract="0.24899282"/>
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                           id="a11"
                           x3="3.64685"
                           xFract="0.31831555"
                           y3="0.61597"
                           yFract="0.06866817"
                           z3="5.51652"
                           zFract="0.24854989"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93038"
                           xFract="0.31757287"
                           y3="2.86362"
                           yFract="0.31923561"
                           z3="5.73871"
                           zFract="0.25156859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20162"
                           xFract="0.14096408"
                           y3="1.29395"
                           yFract="0.14424921"
                           z3="7.54603"
                           zFract="0.34727838"/>
                     <atom elementType="Cu"
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                           x3="3.52689"
                           xFract="0.14442944"
                           y3="3.53848"
                           yFract="0.39446882"
                           z3="7.73706"
                           zFract="0.34871267"/>
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                           id="a15"
                           x3="4.80175"
                           xFract="0.39213007"
                           y3="1.29709"
                           yFract="0.14459925"
                           z3="7.73031"
                           zFract="0.34845916"/>
                     <atom elementType="Cu"
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                           x3="6.08518"
                           xFract="0.39260829"
                           y3="3.52258"
                           yFract="0.39269629"
                           z3="7.89315"
                           zFract="0.34871683"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06874505"
                           y3="5.10623"
                           yFract="0.56924118"
                           z3="5.69803"
                           zFract="0.24961539"/>
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                           id="a26"
                           x3="4.90885"
                           xFract="0.06610312"
                           y3="7.35459"
                           yFract="0.81988776"
                           z3="5.84911"
                           zFract="0.24933562"/>
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                           x3="6.21839"
                           xFract="0.31776914"
                           y3="5.10216"
                           yFract="0.56878746"
                           z3="5.84825"
                           zFract="0.24927818"/>
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                           x3="7.51197"
                           xFract="0.3191502"
                           y3="7.32906"
                           yFract="0.81704168"
                           z3="6.02598"
                           zFract="0.25020627"/>
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                           x3="4.7952"
                           xFract="0.14321064"
                           y3="5.76821"
                           yFract="0.64303854"
                           z3="7.86091"
                           zFract="0.34716853"/>
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                           x3="6.10095"
                           xFract="0.14311095"
                           y3="8.04296"
                           yFract="0.89662707"
                           z3="8.03074"
                           zFract="0.34760911"/>
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                           x3="7.40935"
                           xFract="0.39612558"
                           y3="5.76426"
                           yFract="0.64259819"
                           z3="8.06862"
                           zFract="0.34942541"/>
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                           x3="8.68818"
                           xFract="0.39634406"
                           y3="7.98642"
                           yFract="0.890324"
                           z3="8.20089"
                           zFract="0.34826056"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           yFract="0.24343384"
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                     <scalar units="unit:dalton">4466.463999999996</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="1.07581"
                           xFract="0.07086558"
                           y3="0.59655"
                           yFract="0.06650324"
                           z3="5.36723"
                           zFract="0.24896213"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35466"
                           xFract="0.06933788"
                           y3="2.85019"
                           yFract="0.31773843"
                           z3="5.52569"
                           zFract="0.24897949"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64661"
                           xFract="0.31835232"
                           y3="0.61489"
                           yFract="0.06854778"
                           z3="5.5166"
                           zFract="0.24855616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93033"
                           xFract="0.31758247"
                           y3="2.86336"
                           yFract="0.31920662"
                           z3="5.73844"
                           zFract="0.25155644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20134"
                           xFract="0.14094701"
                           y3="1.29377"
                           yFract="0.14422914"
                           z3="7.54523"
                           zFract="0.34724177"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52742"
                           xFract="0.14451343"
                           y3="3.53789"
                           yFract="0.39440305"
                           z3="7.73686"
                           zFract="0.3487027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80216"
                           xFract="0.3921908"
                           y3="1.29671"
                           yFract="0.14455689"
                           z3="7.72996"
                           zFract="0.34844211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08492"
                           xFract="0.39262814"
                           y3="3.52177"
                           yFract="0.39260599"
                           z3="7.89235"
                           zFract="0.34868122"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64495"
                           xFract="0.06879885"
                           y3="5.10594"
                           yFract="0.56920885"
                           z3="5.69776"
                           zFract="0.24960202"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90874"
                           xFract="0.0661097"
                           y3="7.35428"
                           yFract="0.8198532"
                           z3="5.84835"
                           zFract="0.24930062"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21844"
                           xFract="0.31779507"
                           y3="5.10178"
                           yFract="0.56874509"
                           z3="5.84804"
                           zFract="0.24926877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51258"
                           xFract="0.31923083"
                           y3="7.32867"
                           yFract="0.81699821"
                           z3="6.02583"
                           zFract="0.25019809"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79509"
                           xFract="0.14323333"
                           y3="5.76761"
                           yFract="0.64297165"
                           z3="7.8612"
                           zFract="0.34718353"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10119"
                           xFract="0.14312527"
                           y3="8.04312"
                           yFract="0.89664491"
                           z3="8.02959"
                           zFract="0.34755393"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40973"
                           xFract="0.39617564"
                           y3="5.76402"
                           yFract="0.64257144"
                           z3="8.0696"
                           zFract="0.34947092"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68885"
                           xFract="0.39642049"
                           y3="7.98621"
                           yFract="0.89030059"
                           z3="8.20205"
                           zFract="0.34831367"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2199"
                           xFract="0.56655177"
                           y3="0.62473"
                           yFract="0.06964474"
                           z3="5.6953"
                           zFract="0.2495401"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51797"
                           xFract="0.56890774"
                           y3="2.84189"
                           yFract="0.31681315"
                           z3="5.84803"
                           zFract="0.24929276"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80796"
                           xFract="0.81777992"
                           y3="0.60574"
                           yFract="0.06752774"
                           z3="5.83455"
                           zFract="0.24866952"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10746"
                           xFract="0.81711273"
                           y3="2.87983"
                           yFract="0.32104269"
                           z3="6.01237"
                           zFract="0.24950595"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40603"
                           xFract="0.64348341"
                           y3="1.30408"
                           yFract="0.1453785"
                           z3="7.87591"
                           zFract="0.34779778"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73013"
                           xFract="0.64863599"
                           y3="3.51619"
                           yFract="0.39198394"
                           z3="8.02946"
                           zFract="0.34752243"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99961"
                           xFract="0.8944716"
                           y3="1.29902"
                           yFract="0.14481441"
                           z3="7.95877"
                           zFract="0.34422924"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24771"
                           xFract="0.89205332"
                           y3="3.51517"
                           yFract="0.39187023"
                           z3="8.19006"
                           zFract="0.34783185"/>
                     <atom elementType="Cu"
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                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
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                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           xFract="0.56668993"
                           y3="5.09525"
                           yFract="0.56801713"
                           z3="5.9862"
                           zFract="0.24837498"/>
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                           x3="10.1050"
                           xFract="0.56773404"
                           y3="7.36634"
                           yFract="0.82119765"
                           z3="6.17138"
                           zFract="0.24951734"/>
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                           xFract="0.81945053"
                           y3="5.09676"
                           yFract="0.56818547"
                           z3="6.13712"
                           zFract="0.24794067"/>
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                           xFract="0.81923375"
                           y3="7.33346"
                           yFract="0.8175322"
                           z3="6.34214"
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                           xFract="0.64274705"
                           y3="5.78161"
                           yFract="0.64453236"
                           z3="8.10709"
                           zFract="0.34381967"/>
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                           xFract="0.64282656"
                           y3="7.99078"
                           yFract="0.89081006"
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                           xFract="0.89022172"
                           y3="5.7884"
                           yFract="0.64528931"
                           z3="8.33893"
                           zFract="0.34734093"/>
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                           yFract="0.89451787"
                           z3="8.55156"
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                           y3="3.8829"
                           yFract="0.43286467"
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.35">
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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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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07597"
                           xFract="0.07084385"
                           y3="0.59722"
                           yFract="0.06657793"
                           z3="5.36775"
                           zFract="0.24898507"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3546"
                           xFract="0.06930987"
                           y3="2.85059"
                           yFract="0.31778302"
                           z3="5.52587"
                           zFract="0.24898748"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64676"
                           xFract="0.31833073"
                           y3="0.61554"
                           yFract="0.06862024"
                           z3="5.51655"
                           zFract="0.24855228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93036"
                           xFract="0.31757705"
                           y3="2.86351"
                           yFract="0.31922334"
                           z3="5.7386"
                           zFract="0.25156365"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20151"
                           xFract="0.14095734"
                           y3="1.29388"
                           yFract="0.1442414"
                           z3="7.54571"
                           zFract="0.34726373"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5271"
                           xFract="0.14446251"
                           y3="3.53825"
                           yFract="0.39444318"
                           z3="7.73698"
                           zFract="0.34870868"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80191"
                           xFract="0.39215386"
                           y3="1.29694"
                           yFract="0.14458253"
                           z3="7.73017"
                           zFract="0.34845235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08508"
                           xFract="0.39261639"
                           y3="3.52226"
                           yFract="0.39266062"
                           z3="7.89283"
                           zFract="0.34870257"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64471"
                           xFract="0.06876566"
                           y3="5.10612"
                           yFract="0.56922892"
                           z3="5.69792"
                           zFract="0.24960996"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90881"
                           xFract="0.06610592"
                           y3="7.35447"
                           yFract="0.81987438"
                           z3="5.84881"
                           zFract="0.24932179"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21841"
                           xFract="0.3177794"
                           y3="5.10201"
                           yFract="0.56877074"
                           z3="5.84816"
                           zFract="0.24927413"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51221"
                           xFract="0.31918173"
                           y3="7.32891"
                           yFract="0.81702496"
                           z3="6.02592"
                           zFract="0.250203"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79515"
                           xFract="0.14321914"
                           y3="5.76797"
                           yFract="0.64301178"
                           z3="7.86102"
                           zFract="0.34717426"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10105"
                           xFract="0.14311729"
                           y3="8.04302"
                           yFract="0.89663376"
                           z3="8.03028"
                           zFract="0.34758703"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4095"
                           xFract="0.39614563"
                           y3="5.76416"
                           yFract="0.64258704"
                           z3="8.06901"
                           zFract="0.34944353"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68845"
                           xFract="0.3963746"
                           y3="7.98634"
                           yFract="0.89031509"
                           z3="8.20136"
                           zFract="0.34828207"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22008"
                           xFract="0.56654751"
                           y3="0.62512"
                           yFract="0.06968821"
                           z3="5.69517"
                           zFract="0.2495328"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51787"
                           xFract="0.56888141"
                           y3="2.84219"
                           yFract="0.31684659"
                           z3="5.84814"
                           zFract="0.24929773"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80784"
                           xFract="0.81773889"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.83475"
                           zFract="0.24867841"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a68" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <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="1.07589"
                           xFract="0.07091275"
                           y3="0.59584"
                           yFract="0.06642409"
                           z3="5.36701"
                           zFract="0.24895271"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35457"
                           xFract="0.06936028"
                           y3="2.84963"
                           yFract="0.317676"
                           z3="5.52617"
                           zFract="0.24900332"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64617"
                           xFract="0.31834367"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.51638"
                           zFract="0.24854807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92921"
                           xFract="0.31751142"
                           y3="2.86269"
                           yFract="0.31913193"
                           z3="5.7377"
                           zFract="0.2515259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20103"
                           xFract="0.1409065"
                           y3="1.29396"
                           yFract="0.14425032"
                           z3="7.54423"
                           zFract="0.3471952"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52596"
                           xFract="0.14437008"
                           y3="3.53793"
                           yFract="0.39440751"
                           z3="7.7367"
                           zFract="0.3486993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80239"
                           xFract="0.39218027"
                           y3="1.2973"
                           yFract="0.14462266"
                           z3="7.73014"
                           zFract="0.34844895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08432"
                           xFract="0.39267398"
                           y3="3.5199"
                           yFract="0.39239753"
                           z3="7.89033"
                           zFract="0.34859083"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64447"
                           xFract="0.0688352"
                           y3="5.10445"
                           yFract="0.56904275"
                           z3="5.6970"
                           zFract="0.24957006"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90956"
                           xFract="0.06622728"
                           y3="7.35359"
                           yFract="0.81977628"
                           z3="5.84866"
                           zFract="0.24931402"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21984"
                           xFract="0.31798038"
                           y3="5.10088"
                           yFract="0.56864476"
                           z3="5.84916"
                           zFract="0.24931904"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51223"
                           xFract="0.31931472"
                           y3="7.32655"
                           yFract="0.81676187"
                           z3="6.02785"
                           zFract="0.25029788"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79487"
                           xFract="0.14326815"
                           y3="5.7666"
                           yFract="0.64285905"
                           z3="7.8604"
                           zFract="0.34714813"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10105"
                           xFract="0.14322058"
                           y3="8.04116"
                           yFract="0.89642641"
                           z3="8.03023"
                           zFract="0.34758778"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41017"
                           xFract="0.39613709"
                           y3="5.76548"
                           yFract="0.6427342"
                           z3="8.07006"
                           zFract="0.3494889"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68894"
                           xFract="0.39649971"
                           y3="7.98494"
                           yFract="0.89015901"
                           z3="8.20245"
                           zFract="0.34833439"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22042"
                           xFract="0.56665202"
                           y3="0.62383"
                           yFract="0.0695444"
                           z3="5.69581"
                           zFract="0.24956415"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51904"
                           xFract="0.56908614"
                           y3="2.84054"
                           yFract="0.31666265"
                           z3="5.84765"
                           zFract="0.24927401"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80696"
                           xFract="0.81774378"
                           y3="0.60465"
                           yFract="0.06740622"
                           z3="5.83458"
                           zFract="0.24867564"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10621"
                           xFract="0.81696469"
                           y3="2.88032"
                           yFract="0.32109732"
                           z3="6.01127"
                           zFract="0.24945688"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4065"
                           xFract="0.64363047"
                           y3="1.30225"
                           yFract="0.14517449"
                           z3="7.87578"
                           zFract="0.34779336"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73051"
                           xFract="0.64879822"
                           y3="3.51393"
                           yFract="0.39173199"
                           z3="8.02885"
                           zFract="0.34749635"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99929"
                           xFract="0.89448176"
                           y3="1.29828"
                           yFract="0.14473191"
                           z3="7.95791"
                           zFract="0.34419086"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24853"
                           xFract="0.89213647"
                           y3="3.5151"
                           yFract="0.39186243"
                           z3="8.19003"
                           zFract="0.34782819"/>
                     <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"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <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="1.07592"
                           xFract="0.07092509"
                           y3="0.59567"
                           yFract="0.06640514"
                           z3="5.36746"
                           zFract="0.24897413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35369"
                           xFract="0.06929132"
                           y3="2.84934"
                           yFract="0.31764368"
                           z3="5.52598"
                           zFract="0.24899738"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64616"
                           xFract="0.31835325"
                           y3="0.61409"
                           yFract="0.06845859"
                           z3="5.51611"
                           zFract="0.24853569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92892"
                           xFract="0.31753503"
                           y3="2.86176"
                           yFract="0.31902825"
                           z3="5.73692"
                           zFract="0.25149152"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20077"
                           xFract="0.14090746"
                           y3="1.29349"
                           yFract="0.14419793"
                           z3="7.5434"
                           zFract="0.3471576"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52427"
                           xFract="0.14418895"
                           y3="3.53825"
                           yFract="0.39444318"
                           z3="7.73672"
                           zFract="0.34870459"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80224"
                           xFract="0.39215022"
                           y3="1.29758"
                           yFract="0.14465388"
                           z3="7.72986"
                           zFract="0.34843571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08486"
                           xFract="0.39276283"
                           y3="3.51924"
                           yFract="0.39232395"
                           z3="7.88926"
                           zFract="0.34853992"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64392"
                           xFract="0.06882368"
                           y3="5.1037"
                           yFract="0.56895914"
                           z3="5.6966"
                           zFract="0.24955404"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91002"
                           xFract="0.06633949"
                           y3="7.35237"
                           yFract="0.81964028"
                           z3="5.84908"
                           zFract="0.24933454"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22073"
                           xFract="0.31811639"
                           y3="5.09998"
                           yFract="0.56854443"
                           z3="5.84967"
                           zFract="0.24934202"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51204"
                           xFract="0.31935244"
                           y3="7.32554"
                           yFract="0.81664928"
                           z3="6.02878"
                           zFract="0.25034397"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79496"
                           xFract="0.1433557"
                           y3="5.76518"
                           yFract="0.64270075"
                           z3="7.85869"
                           zFract="0.34706961"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1017"
                           xFract="0.14330951"
                           y3="8.04069"
                           yFract="0.89637401"
                           z3="8.03022"
                           zFract="0.34758622"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41005"
                           xFract="0.39615826"
                           y3="5.76489"
                           yFract="0.64266842"
                           z3="8.07106"
                           zFract="0.34953738"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68888"
                           xFract="0.39648558"
                           y3="7.98509"
                           yFract="0.89017574"
                           z3="8.2022"
                           zFract="0.34832252"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22047"
                           xFract="0.56665019"
                           y3="0.62395"
                           yFract="0.06955778"
                           z3="5.69565"
                           zFract="0.24955626"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51899"
                           xFract="0.56911962"
                           y3="2.83985"
                           yFract="0.31658573"
                           z3="5.84715"
                           zFract="0.24925173"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80676"
                           xFract="0.81777276"
                           y3="0.60378"
                           yFract="0.06730924"
                           z3="5.83448"
                           zFract="0.24867295"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10619"
                           xFract="0.81697386"
                           y3="2.88012"
                           yFract="0.32107502"
                           z3="6.01027"
                           zFract="0.24941012"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40697"
                           xFract="0.64371977"
                           y3="1.30146"
                           yFract="0.14508642"
                           z3="7.87578"
                           zFract="0.34779332"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73058"
                           xFract="0.64887718"
                           y3="3.51263"
                           yFract="0.39158707"
                           z3="8.02899"
                           zFract="0.34750492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99999"
                           xFract="0.89458219"
                           y3="1.29769"
                           yFract="0.14466614"
                           z3="7.95663"
                           zFract="0.34412947"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24886"
                           xFract="0.89215838"
                           y3="3.51528"
                           yFract="0.39188249"
                           z3="8.19025"
                           zFract="0.34783731"/>
                     <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="8.7900"
                           xFract="0.56679853"
                           y3="5.09413"
                           yFract="0.56789227"
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                  <formula concise="Br5Cu64">
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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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                           yFract="0.16843362"
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="0.59531"
                           yFract="0.066365"
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                           yFract="0.31762361"
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                           y3="0.61385"
                           yFract="0.06843184"
                           z3="5.51566"
                           zFract="0.24851407"/>
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                           y3="2.86124"
                           yFract="0.31897028"
                           z3="5.73687"
                           zFract="0.25149078"/>
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                           x3="2.2008"
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                           yFract="0.14413773"
                           z3="7.54275"
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                           y3="3.53795"
                           yFract="0.39440974"
                           z3="7.73589"
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                           y3="1.29775"
                           yFract="0.14467283"
                           z3="7.72936"
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                           yFract="0.39229385"
                           z3="7.88882"
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                           yFract="0.66843362"
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                           xFract="0.16843391"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <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="1.07611"
                           xFract="0.07096511"
                           y3="0.59528"
                           yFract="0.06636166"
                           z3="5.36744"
                           zFract="0.24897329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06921971"
                           y3="2.84915"
                           yFract="0.31762249"
                           z3="5.52557"
                           zFract="0.24898082"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64647"
                           xFract="0.31839765"
                           y3="0.61383"
                           yFract="0.06842961"
                           z3="5.51562"
                           zFract="0.24851213"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92863"
                           xFract="0.31753809"
                           y3="2.8612"
                           yFract="0.31896582"
                           z3="5.73687"
                           zFract="0.25149093"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2008"
                           xFract="0.14094313"
                           y3="1.2929"
                           yFract="0.14413215"
                           z3="7.54269"
                           zFract="0.34712502"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52375"
                           xFract="0.14415701"
                           y3="3.53792"
                           yFract="0.39440639"
                           z3="7.73583"
                           zFract="0.34866468"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80218"
                           xFract="0.39213443"
                           y3="1.29776"
                           yFract="0.14467394"
                           z3="7.72932"
                           zFract="0.34841012"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08566"
                           xFract="0.39285627"
                           y3="3.51895"
                           yFract="0.39229162"
                           z3="7.88879"
                           zFract="0.34851594"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64379"
                           xFract="0.06885443"
                           y3="5.10292"
                           yFract="0.56887218"
                           z3="5.69596"
                           zFract="0.24952554"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91036"
                           xFract="0.066434"
                           y3="7.35126"
                           yFract="0.81951653"
                           z3="5.84924"
                           zFract="0.24934295"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22117"
                           xFract="0.31822611"
                           y3="5.09877"
                           yFract="0.56840954"
                           z3="5.84921"
                           zFract="0.24932109"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51194"
                           xFract="0.31935943"
                           y3="7.32524"
                           yFract="0.81661583"
                           z3="6.02874"
                           zFract="0.25034287"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14346613"
                           y3="5.76441"
                           yFract="0.64261491"
                           z3="7.85776"
                           zFract="0.34702503"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10182"
                           xFract="0.14337608"
                           y3="8.0397"
                           yFract="0.89626365"
                           z3="8.03142"
                           zFract="0.3476441"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4100"
                           xFract="0.39624061"
                           y3="5.76332"
                           yFract="0.6424934"
                           z3="8.07232"
                           zFract="0.34959956"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68896"
                           xFract="0.39646777"
                           y3="7.98555"
                           yFract="0.89022702"
                           z3="8.20116"
                           zFract="0.34827249"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2202"
                           xFract="0.56662686"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.69541"
                           zFract="0.24954581"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5187"
                           xFract="0.56911658"
                           y3="2.8394"
                           yFract="0.31653557"
                           z3="5.84683"
                           zFract="0.24923823"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80721"
                           xFract="0.81785902"
                           y3="0.60301"
                           yFract="0.0672234"
                           z3="5.83423"
                           zFract="0.24866115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10649"
                           xFract="0.81702396"
                           y3="2.87974"
                           yFract="0.32103266"
                           z3="6.01004"
                           zFract="0.24939904"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40759"
                           xFract="0.64381246"
                           y3="1.30087"
                           yFract="0.14502065"
                           z3="7.87616"
                           zFract="0.34781043"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73068"
                           xFract="0.64891794"
                           y3="3.51207"
                           yFract="0.39152464"
                           z3="8.02935"
                           zFract="0.34752254"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00091"
                           xFract="0.89469166"
                           y3="1.29732"
                           yFract="0.14462489"
                           z3="7.95554"
                           zFract="0.34407604"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24787"
                           xFract="0.89208378"
                           y3="3.5149"
                           yFract="0.39184013"
                           z3="8.18962"
                           zFract="0.34781109"/>
                     <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="8.79091"
                           xFract="0.56690149"
                           y3="5.09386"
                           yFract="0.56786218"
                           z3="5.9893"
                           zFract="0.24851946"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10578"
                           xFract="0.56789829"
                           y3="7.36474"
                           yFract="0.82101928"
                           z3="6.17148"
                           zFract="0.24952248"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40547"
                           xFract="0.8195684"
                           y3="5.09509"
                           yFract="0.5679993"
                           z3="6.13622"
                           zFract="0.24790028"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68865"
                           xFract="0.8193944"
                           y3="7.33189"
                           yFract="0.81735717"
                           z3="6.34286"
                           zFract="0.25020493"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97231"
                           xFract="0.64294276"
                           y3="5.78101"
                           yFract="0.64446548"
                           z3="8.10995"
                           zFract="0.34395068"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24117"
                           xFract="0.64295383"
                           y3="7.98955"
                           yFract="0.89067294"
                           z3="8.35592"
                           zFract="0.34819825"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53653"
                           xFract="0.89046204"
                           y3="5.78731"
                           yFract="0.6451678"
                           z3="8.33826"
                           zFract="0.34730579"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8705"
                           xFract="0.89531092"
                           y3="8.02207"
                           yFract="0.89429826"
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                  <formula concise="Br5Cu64">
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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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                           yFract="0.16843362"
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="0.59424"
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                           yFract="0.31759908"
                           z3="5.52503"
                           zFract="0.2489564"/>
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                           y3="0.61339"
                           yFract="0.06838056"
                           z3="5.51514"
                           zFract="0.24848986"/>
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                           y3="2.86132"
                           yFract="0.3189792"
                           z3="5.73701"
                           zFract="0.25149811"/>
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                           y3="1.29296"
                           yFract="0.14413884"
                           z3="7.54217"
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                           y3="3.53737"
                           yFract="0.39434508"
                           z3="7.73512"
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                           y3="1.29755"
                           yFract="0.14465053"
                           z3="7.72884"
                           zFract="0.348387"/>
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                           y3="3.5184"
                           yFract="0.39223031"
                           z3="7.88876"
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                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.74343384"
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <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="1.07629"
                           xFract="0.07102693"
                           y3="0.59448"
                           yFract="0.06627247"
                           z3="5.36695"
                           zFract="0.248951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35266"
                           xFract="0.06921119"
                           y3="2.84899"
                           yFract="0.31760466"
                           z3="5.52516"
                           zFract="0.24896227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64657"
                           xFract="0.3184262"
                           y3="0.61349"
                           yFract="0.0683917"
                           z3="5.51526"
                           zFract="0.24849543"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92843"
                           xFract="0.31751376"
                           y3="2.86129"
                           yFract="0.31897586"
                           z3="5.73697"
                           zFract="0.25149607"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20085"
                           xFract="0.14094518"
                           y3="1.29295"
                           yFract="0.14413773"
                           z3="7.5423"
                           zFract="0.34710641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52392"
                           xFract="0.14419677"
                           y3="3.5375"
                           yFract="0.39435957"
                           z3="7.73529"
                           zFract="0.34863943"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8024"
                           xFract="0.39216458"
                           y3="1.2976"
                           yFract="0.14465611"
                           z3="7.72895"
                           zFract="0.34839231"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08534"
                           xFract="0.39284866"
                           y3="3.51853"
                           yFract="0.3922448"
                           z3="7.88876"
                           zFract="0.34851615"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64401"
                           xFract="0.06891179"
                           y3="5.10227"
                           yFract="0.56879972"
                           z3="5.69561"
                           zFract="0.24950949"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91059"
                           xFract="0.06646956"
                           y3="7.35102"
                           yFract="0.81948978"
                           z3="5.84918"
                           zFract="0.24933986"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22132"
                           xFract="0.31827116"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84855"
                           zFract="0.24929045"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51187"
                           xFract="0.31937044"
                           y3="7.32492"
                           yFract="0.81658016"
                           z3="6.02863"
                           zFract="0.25033842"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79606"
                           xFract="0.14352312"
                           y3="5.76408"
                           yFract="0.64257812"
                           z3="7.85748"
                           zFract="0.34701123"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10185"
                           xFract="0.1434273"
                           y3="8.03883"
                           yFract="0.89616666"
                           z3="8.03215"
                           zFract="0.34767989"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41047"
                           xFract="0.3963127"
                           y3="5.76284"
                           yFract="0.64243989"
                           z3="8.07256"
                           zFract="0.34961032"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68926"
                           xFract="0.39650732"
                           y3="7.98536"
                           yFract="0.89020584"
                           z3="8.20052"
                           zFract="0.34824176"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22021"
                           xFract="0.56666115"
                           y3="0.6233"
                           yFract="0.06948532"
                           z3="5.69557"
                           zFract="0.24955432"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51886"
                           xFract="0.56915592"
                           y3="2.83897"
                           yFract="0.31648763"
                           z3="5.84695"
                           zFract="0.24924414"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80738"
                           xFract="0.81790433"
                           y3="0.60249"
                           yFract="0.06716543"
                           z3="5.83416"
                           zFract="0.24865823"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10634"
                           xFract="0.81702001"
                           y3="2.87955"
                           yFract="0.32101148"
                           z3="6.0102"
                           zFract="0.24940734"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40791"
                           xFract="0.64383784"
                           y3="1.30097"
                           yFract="0.14503179"
                           z3="7.87566"
                           zFract="0.34778577"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64893816"
                           y3="3.51188"
                           yFract="0.39150346"
                           z3="8.02917"
                           zFract="0.34751408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00095"
                           xFract="0.89472274"
                           y3="1.29683"
                           yFract="0.14457027"
                           z3="7.95535"
                           zFract="0.34406778"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24775"
                           xFract="0.89208218"
                           y3="3.51472"
                           yFract="0.39182006"
                           z3="8.18958"
                           zFract="0.34780986"/>
                     <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="8.79105"
                           xFract="0.56693168"
                           y3="5.09356"
                           yFract="0.56782873"
                           z3="5.98923"
                           zFract="0.24851625"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10612"
                           xFract="0.56794226"
                           y3="7.36454"
                           yFract="0.82099699"
                           z3="6.17159"
                           zFract="0.24952702"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40553"
                           xFract="0.81956754"
                           y3="5.09521"
                           yFract="0.56801267"
                           z3="6.13621"
                           zFract="0.24789943"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68889"
                           xFract="0.8194176"
                           y3="7.33189"
                           yFract="0.81735717"
                           z3="6.34295"
                           zFract="0.25020849"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97221"
                           xFract="0.64293087"
                           y3="5.78105"
                           yFract="0.64446994"
                           z3="8.11012"
                           zFract="0.34395891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24155"
                           xFract="0.64299556"
                           y3="7.98946"
                           yFract="0.8906629"
                           z3="8.35636"
                           zFract="0.34821805"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53678"
                           xFract="0.89050342"
                           y3="5.7870"
                           yFract="0.64513324"
                           z3="8.33812"
                           zFract="0.34729899"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87072"
                           xFract="0.89534718"
                           y3="8.0218"
                           yFract="0.89426816"
                           z3="8.55304"
                           zFract="0.34985091"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.21157"
                           xFract="0.11901611"
                           y3="6.92869"
                           yFract="0.77240854"
                           z3="10.03016"
                           zFract="0.44630821"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.30215"
                           xFract="0.29369257"
                           y3="0.45935"
                           yFract="0.05120822"
                           z3="9.65214"
                           zFract="0.44479889"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.38352"
                           xFract="0.49767516"
                           y3="3.8906"
                           yFract="0.43372307"
                           z3="10.05199"
                           zFract="0.44614424"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="7.13246"
                           xFract="0.70105081"
                           y3="-0.2088"
                           yFract="-0.02327697"
                           z3="9.86679"
                           zFract="0.44498303"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="12.34918"
                           xFract="0.95710963"
                           y3="4.2610"
                           yFract="0.47501516"
                           z3="10.34256"
                           zFract="0.44489742"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4466.463999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.07108074"
                           y3="0.59372"
                           yFract="0.06618775"
                           z3="5.36664"
                           zFract="0.24893731"/>
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                           xFract="0.06923075"
                           y3="2.84869"
                           yFract="0.31757121"
                           z3="5.5248"
                           zFract="0.24894572"/>
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                           xFract="0.31844465"
                           y3="0.61321"
                           yFract="0.06836049"
                           z3="5.51505"
                           zFract="0.24848591"/>
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                           x3="4.92859"
                           xFract="0.31752812"
                           y3="2.86131"
                           yFract="0.31897809"
                           z3="5.73695"
                           zFract="0.25149463"/>
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                           xFract="0.14098512"
                           y3="1.29284"
                           yFract="0.14412546"
                           z3="7.54233"
                           zFract="0.347107"/>
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                           xFract="0.14423418"
                           y3="3.53707"
                           yFract="0.39431163"
                           z3="7.73541"
                           zFract="0.3486454"/>
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                           x3="4.80246"
                           xFract="0.39221591"
                           y3="1.29678"
                           yFract="0.14456469"
                           z3="7.72896"
                           zFract="0.34839398"/>
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                           xFract="0.39277906"
                           y3="3.51806"
                           yFract="0.39219241"
                           z3="7.88879"
                           zFract="0.3485212"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.56877185"
                           z3="5.69553"
                           zFract="0.2495051"/>
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                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.8491"
                           zFract="0.24933579"/>
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                           xFract="0.31829454"
                           y3="5.09806"
                           yFract="0.56833039"
                           z3="5.84805"
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                           y3="7.32425"
                           yFract="0.81650547"
                           z3="6.02872"
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                           xFract="0.1435552"
                           y3="5.76345"
                           yFract="0.64250789"
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                           y3="8.03867"
                           yFract="0.89614882"
                           z3="8.03178"
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                           y3="5.76296"
                           yFract="0.64245327"
                           z3="8.07191"
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                           xFract="0.39653686"
                           y3="7.98542"
                           yFract="0.89021252"
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <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="1.07638"
                           xFract="0.07107006"
                           y3="0.59386"
                           yFract="0.06620336"
                           z3="5.3667"
                           zFract="0.24893999"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35269"
                           xFract="0.06922797"
                           y3="2.84874"
                           yFract="0.31757679"
                           z3="5.52487"
                           zFract="0.24894893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6466"
                           xFract="0.31844187"
                           y3="0.61326"
                           yFract="0.06836606"
                           z3="5.51509"
                           zFract="0.24848771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92856"
                           xFract="0.31752577"
                           y3="2.8613"
                           yFract="0.31897697"
                           z3="5.73695"
                           zFract="0.25149474"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20113"
                           xFract="0.14097725"
                           y3="1.29286"
                           yFract="0.14412769"
                           z3="7.54232"
                           zFract="0.34710669"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52403"
                           xFract="0.14422683"
                           y3="3.53715"
                           yFract="0.39432055"
                           z3="7.73539"
                           zFract="0.34864441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80245"
                           xFract="0.39220662"
                           y3="1.29693"
                           yFract="0.14458142"
                           z3="7.72896"
                           zFract="0.34839376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08454"
                           xFract="0.39279243"
                           y3="3.51815"
                           yFract="0.39220244"
                           z3="7.88878"
                           zFract="0.34852003"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6443"
                           xFract="0.06895148"
                           y3="5.10206"
                           yFract="0.56877631"
                           z3="5.69555"
                           zFract="0.24950618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91066"
                           xFract="0.06647411"
                           y3="7.35106"
                           yFract="0.81949424"
                           z3="5.84911"
                           zFract="0.24933629"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22144"
                           xFract="0.31828997"
                           y3="5.09809"
                           yFract="0.56833373"
                           z3="5.84815"
                           zFract="0.24927147"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51187"
                           xFract="0.31940098"
                           y3="7.32437"
                           yFract="0.81651884"
                           z3="6.02871"
                           zFract="0.25034311"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79603"
                           xFract="0.14354854"
                           y3="5.76357"
                           yFract="0.64252127"
                           z3="7.85696"
                           zFract="0.34698765"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1023"
                           xFract="0.14347801"
                           y3="8.0387"
                           yFract="0.89615217"
                           z3="8.03185"
                           zFract="0.34766466"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41109"
                           xFract="0.39636707"
                           y3="5.76294"
                           yFract="0.64245104"
                           z3="8.07203"
                           zFract="0.34958337"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68954"
                           xFract="0.39653217"
                           y3="7.9854"
                           yFract="0.8902103"
                           z3="8.20068"
                           zFract="0.34824843"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22045"
                           xFract="0.566721"
                           y3="0.62264"
                           yFract="0.06941174"
                           z3="5.69575"
                           zFract="0.24956322"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56920617"
                           y3="2.83857"
                           yFract="0.31644304"
                           z3="5.84719"
                           zFract="0.24925529"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8075"
                           xFract="0.81793425"
                           y3="0.60216"
                           yFract="0.06712864"
                           z3="5.83429"
                           zFract="0.24866456"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10613"
                           xFract="0.81700804"
                           y3="2.8794"
                           yFract="0.32099476"
                           z3="6.01039"
                           zFract="0.24941715"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40829"
                           xFract="0.64384181"
                           y3="1.30156"
                           yFract="0.14509757"
                           z3="7.8745"
                           zFract="0.34772899"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73104"
                           xFract="0.64896662"
                           y3="3.51182"
                           yFract="0.39149677"
                           z3="8.02865"
                           zFract="0.34748891"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00077"
                           xFract="0.89473977"
                           y3="1.29621"
                           yFract="0.14450115"
                           z3="7.95563"
                           zFract="0.34408254"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24849"
                           xFract="0.89215204"
                           y3="3.51475"
                           yFract="0.39182341"
                           z3="8.19015"
                           zFract="0.34783455"/>
                     <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="8.79078"
                           xFract="0.56691669"
                           y3="5.09336"
                           yFract="0.56780644"
                           z3="5.98907"
                           zFract="0.24850982"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10642"
                           xFract="0.56795793"
                           y3="7.36478"
                           yFract="0.82102374"
                           z3="6.17181"
                           zFract="0.24953612"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40564"
                           xFract="0.81958095"
                           y3="5.09516"
                           yFract="0.5680071"
                           z3="6.13622"
                           zFract="0.24789967"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68916"
                           xFract="0.81943148"
                           y3="7.33211"
                           yFract="0.8173817"
                           z3="6.34306"
                           zFract="0.25021253"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97214"
                           xFract="0.64291244"
                           y3="5.78126"
                           yFract="0.64449335"
                           z3="8.11027"
                           zFract="0.34396584"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24183"
                           xFract="0.64302818"
                           y3="7.98936"
                           yFract="0.89065176"
                           z3="8.3566"
                           zFract="0.34822872"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53685"
                           xFract="0.89054739"
                           y3="5.78633"
                           yFract="0.64505855"
                           z3="8.33851"
                           zFract="0.34731829"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8709"
                           xFract="0.89538235"
                           y3="8.02148"
                           yFract="0.89423248"
                           z3="8.55338"
                           zFract="0.34986696"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.20977"
                           xFract="0.11886044"
                           y3="6.92836"
                           yFract="0.77237175"
                           z3="10.02966"
                           zFract="0.44629038"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.3016"
                           xFract="0.29368827"
                           y3="0.45847"
                           yFract="0.05111012"
                           z3="9.65284"
                           zFract="0.44483495"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.38377"
                           xFract="0.49772098"
                           y3="3.89021"
                           yFract="0.43367959"
                           z3="10.05105"
                           zFract="0.44609985"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="7.13007"
                           xFract="0.7006393"
                           y3="-0.20555"
                           yFract="-0.02291466"
                           z3="9.86563"
                           zFract="0.4449298"/>
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                           id="a69"
                           x3="12.34764"
                           xFract="0.95687026"
                           y3="4.26263"
                           yFract="0.47519687"
                           z3="10.34142"
                           zFract="0.44484539"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.46">
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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"/>
                     <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="1.0763"
                           xFract="0.07104845"
                           y3="0.59411"
                           yFract="0.06623123"
                           z3="5.36695"
                           zFract="0.24895159"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35268"
                           xFract="0.06924145"
                           y3="2.84848"
                           yFract="0.3175478"
                           z3="5.52511"
                           zFract="0.24896071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64651"
                           xFract="0.3184304"
                           y3="0.61331"
                           yFract="0.06837164"
                           z3="5.51525"
                           zFract="0.24849543"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92891"
                           xFract="0.31758071"
                           y3="2.86092"
                           yFract="0.31893461"
                           z3="5.7368"
                           zFract="0.25148729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2013"
                           xFract="0.14100756"
                           y3="1.29261"
                           yFract="0.14409982"
                           z3="7.54267"
                           zFract="0.34712312"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5240"
                           xFract="0.14424615"
                           y3="3.53675"
                           yFract="0.39427596"
                           z3="7.7356"
                           zFract="0.34865506"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80221"
                           xFract="0.39222118"
                           y3="1.29625"
                           yFract="0.14450561"
                           z3="7.72937"
                           zFract="0.34841491"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08432"
                           xFract="0.39277172"
                           y3="3.51814"
                           yFract="0.39220132"
                           z3="7.88852"
                           zFract="0.34850843"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64425"
                           xFract="0.06892388"
                           y3="5.10247"
                           yFract="0.56882202"
                           z3="5.69568"
                           zFract="0.24951176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91049"
                           xFract="0.06645712"
                           y3="7.35107"
                           yFract="0.81949535"
                           z3="5.84902"
                           zFract="0.24933252"/>
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                           id="a27"
                           x3="6.22138"
                           xFract="0.31828029"
                           y3="5.09816"
                           yFract="0.56834154"
                           z3="5.84845"
                           zFract="0.24928567"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51225"
                           xFract="0.31944326"
                           y3="7.32427"
                           yFract="0.8165077"
                           z3="6.02867"
                           zFract="0.2503403"/>
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                           id="a29"
                           x3="4.7959"
                           xFract="0.14354652"
                           y3="5.76338"
                           yFract="0.64250009"
                           z3="7.85653"
                           zFract="0.34696806"/>
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                           x3="6.10272"
                           xFract="0.14350306"
                           y3="8.03898"
                           yFract="0.89618338"
                           z3="8.03101"
                           zFract="0.34762338"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41109"
                           xFract="0.39635153"
                           y3="5.76322"
                           yFract="0.64248225"
                           z3="8.07114"
                           zFract="0.34954094"/>
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                           x3="8.68962"
                           xFract="0.39653102"
                           y3="7.98556"
                           yFract="0.89022813"
                           z3="8.20146"
                           zFract="0.34828471"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.5667319"
                           y3="0.62267"
                           yFract="0.06941509"
                           z3="5.69547"
                           zFract="0.24954959"/>
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                           z3="5.84693"
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                           z3="5.83439"
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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <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 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
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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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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           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="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
                           z3="6.01067"
                           zFract="0.2494292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40865"
                           xFract="0.64383496"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73183"
                           xFract="0.64901578"
                           y3="3.51231"
                           yFract="0.3915514"
                           z3="8.02786"
                           zFract="0.34744857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00145"
                           xFract="0.8948155"
                           y3="1.29603"
                           yFract="0.14448108"
                           z3="7.9562"
                           zFract="0.34410775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24849"
                           xFract="0.89219369"
                           y3="3.5140"
                           yFract="0.3917398"
                           z3="8.18982"
                           zFract="0.34782024"/>
                     <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="8.79095"
                           xFract="0.56692645"
                           y3="5.09348"
                           yFract="0.56781981"
                           z3="5.98851"
                           zFract="0.24848273"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10636"
                           xFract="0.56793491"
                           y3="7.36509"
                           yFract="0.8210583"
                           z3="6.17204"
                           zFract="0.24954662"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40568"
                           xFract="0.81960259"
                           y3="5.09484"
                           yFract="0.56797143"
                           z3="6.13642"
                           zFract="0.24790952"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68921"
                           xFract="0.81945131"
                           y3="7.33184"
                           yFract="0.8173516"
                           z3="6.34341"
                           zFract="0.25022933"/>
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                           id="a61"
                           x3="9.97246"
                           xFract="0.64294726"
                           y3="5.78119"
                           yFract="0.64448554"
                           z3="8.10984"
                           zFract="0.34394476"/>
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                           id="a62"
                           x3="11.24181"
                           xFract="0.6430579"
                           y3="7.98879"
                           yFract="0.89058821"
                           z3="8.35607"
                           zFract="0.34820474"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5368"
                           xFract="0.89051257"
                           y3="5.78687"
                           yFract="0.64511875"
                           z3="8.33798"
                           zFract="0.34729254"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8710"
                           xFract="0.89541811"
                           y3="8.02101"
                           yFract="0.89418009"
                           z3="8.55355"
                           zFract="0.34987547"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.20586"
                           xFract="0.11848137"
                           y3="6.92838"
                           yFract="0.77237398"
                           z3="10.02943"
                           zFract="0.44629079"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.30004"
                           xFract="0.29362577"
                           y3="0.45688"
                           yFract="0.05093286"
                           z3="9.65174"
                           zFract="0.44479024"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.38371"
                           xFract="0.49774961"
                           y3="3.88959"
                           yFract="0.43361047"
                           z3="10.05022"
                           zFract="0.44606193"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="7.12655"
                           xFract="0.70025684"
                           y3="-0.20479"
                           yFract="-0.02282994"
                           z3="9.86492"
                           zFract="0.44490521"/>
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                           id="a69"
                           x3="12.34936"
                           xFract="0.95698821"
                           y3="4.2635"
                           yFract="0.47529386"
                           z3="10.34059"
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               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-93.03448132</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-92.99301559</array>
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                            dictRef="cc:e0"
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                            units="nonsi:electronvolt">-93.02065941</array>
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                            dictRef="v:efermi"
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                            units="nonsi:electronvolt">-1.3024</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3270741E-04</array>
                  </module>
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            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                        y3="1.51089"
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                        z3="1.27381"
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                        xFract="0.16843372"
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                        z3="1.43209"
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                  <atom elementType="Cu"
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                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
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                        x3="6.48498"
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                        y3="3.75345"
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                        z3="1.59037"
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                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
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                        z3="3.48969"
                        zFract="0.1500041"/>
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                        x3="5.06107"
                        xFract="0.24343304"
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                        yFract="0.49343384"
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                        x3="6.35905"
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                        yFract="0.24343384"
                        z3="3.64797"
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                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
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                  <atom elementType="Cu"
                        id="a9"
                        x3="1.07631"
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                        y3="0.59441"
                        yFract="0.06626467"
                        z3="5.36706"
                        zFract="0.24895624"/>
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                        id="a10"
                        x3="2.35284"
                        xFract="0.06926469"
                        y3="2.84834"
                        yFract="0.3175322"
                        z3="5.52533"
                        zFract="0.24897086"/>
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                        x3="3.64653"
                        xFract="0.318429"
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                        yFract="0.06837833"
                        z3="5.51544"
                        zFract="0.24850424"/>
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                        id="a12"
                        x3="4.92905"
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                        zFract="0.25148744"/>
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                        id="a13"
                        x3="2.20127"
                        xFract="0.14101244"
                        y3="1.29247"
                        yFract="0.14408422"
                        z3="7.54288"
                        zFract="0.34713334"/>
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                        x3="3.52407"
                        xFract="0.14427179"
                        y3="3.53641"
                        yFract="0.39423806"
                        z3="7.73562"
                        zFract="0.34865637"/>
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                        x3="4.80223"
                        xFract="0.39224144"
                        y3="1.29592"
                        yFract="0.14446882"
                        z3="7.72961"
                        zFract="0.34842672"/>
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                        id="a16"
                        x3="6.08438"
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                        y3="3.51817"
                        yFract="0.39220467"
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                        zFract="0.34850113"/>
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                        id="a17"
                        x3="5.1870"
                        xFract="0.16843382"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
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                        xFract="0.16843391"
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                        yFract="0.91843362"
                        z3="1.74864"
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                        x3="7.77327"
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                        yFract="0.66843362"
                        z3="1.74864"
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                        id="a20"
                        x3="9.06156"
                        xFract="0.41843449"
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                        yFract="0.91843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
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                        id="a21"
                        x3="6.34936"
                        xFract="0.24343314"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
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                        id="a22"
                        x3="7.63765"
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                        y3="8.91134"
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                        z3="3.96452"
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                        xFract="0.49343372"
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                        id="a24"
                        x3="10.22391"
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                        y3="5.09822"
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                        z3="5.84857"
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                        z3="8.03095"
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                        z3="1.74864"
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                  <bond atomRefs2="a35 a39" order="S"/>
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                  <bond atomRefs2="a48 a69" order="S"/>
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                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
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                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
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                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
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                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
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                  <bond atomRefs2="a59 a63" order="S"/>
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                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
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                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
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                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
               </bondArray>
               <formula concise="Br5Cu64">
                  <atomArray count="5 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4466.463999999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
