<?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">2025-08-13T12:12:45.000</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>
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                        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"
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                        z3="6.03414078"
                        zFract="0.25054363"/>
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                        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"
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                        x3="9.99009754"
                        xFract="0.8961187"
                        y3="1.25280049"
                        yFract="0.13966187"
                        z3="7.97617154"
                        zFract="0.34515436"/>
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                        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"
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                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
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                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
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                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
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                        y3="8.91133692"
                        yFract="0.9934335"
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                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
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                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
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                        yFract="0.56641516"
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                        x3="11.39086932"
                        xFract="0.81898496"
                        y3="5.08018078"
                        yFract="0.56633722"
                        z3="6.15273896"
                        zFract="0.24874617"/>
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                        id="a60"
                        x3="12.68741161"
                        xFract="0.81897694"
                        y3="7.33725194"
                        yFract="0.81795492"
                        z3="6.34098017"
                        zFract="0.25011092"/>
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                        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"
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                        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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                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">753.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="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 7</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>
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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="1.05577"
                           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"/>
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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"/>
                     <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"
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a68 a70" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <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"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05854"
                           xFract="0.06941998"
                           y3="0.59252"
                           yFract="0.06605397"
                           z3="5.36099"
                           zFract="0.24872448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35259"
                           xFract="0.0690506"
                           y3="2.85176"
                           yFract="0.31791346"
                           z3="5.54809"
                           zFract="0.25003899"/>
                     <atom elementType="Cu"
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                           x3="3.65548"
                           xFract="0.32022152"
                           y3="0.59667"
                           yFract="0.06651661"
                           z3="5.51695"
                           zFract="0.2485775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93835"
                           xFract="0.31809229"
                           y3="2.86814"
                           yFract="0.31973949"
                           z3="5.71976"
                           zFract="0.25064456"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22365"
                           xFract="0.14293312"
                           y3="1.29684"
                           yFract="0.14457138"
                           z3="7.46684"
                           zFract="0.34347621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53824"
                           xFract="0.14764065"
                           y3="3.50041"
                           yFract="0.39022479"
                           z3="7.78052"
                           zFract="0.35079263"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82091"
                           xFract="0.39600571"
                           y3="1.26065"
                           yFract="0.14053693"
                           z3="7.65975"
                           zFract="0.34513786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09362"
                           xFract="0.39453976"
                           y3="3.50249"
                           yFract="0.39045667"
                           z3="7.94328"
                           zFract="0.35108964"/>
                     <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"/>
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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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                           id="a25"
                           x3="3.64524"
                           xFract="0.0701924"
                           y3="5.08135"
                           yFract="0.56646756"
                           z3="5.68032"
                           zFract="0.24881996"/>
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                           id="a26"
                           x3="4.92658"
                           xFract="0.06785807"
                           y3="7.35385"
                           yFract="0.81980527"
                           z3="5.87789"
                           zFract="0.25064266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22091"
                           xFract="0.31924108"
                           y3="5.08004"
                           yFract="0.56632153"
                           z3="5.83258"
                           zFract="0.24856902"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51547"
                           xFract="0.31908871"
                           y3="7.33626"
                           yFract="0.81784434"
                           z3="6.02338"
                           zFract="0.25006156"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80138"
                           xFract="0.14530182"
                           y3="5.74131"
                           yFract="0.64003973"
                           z3="7.81421"
                           zFract="0.34499374"/>
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                           x3="6.06927"
                           xFract="0.14184783"
                           y3="8.01056"
                           yFract="0.89301513"
                           z3="8.05492"
                           zFract="0.34889471"/>
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                           id="a31"
                           x3="7.40896"
                           xFract="0.3954154"
                           y3="5.77637"
                           yFract="0.64394821"
                           z3="7.94138"
                           zFract="0.343407"/>
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                           x3="8.70406"
                           xFract="0.39795795"
                           y3="7.9850"
                           yFract="0.8901657"
                           z3="8.24547"
                           zFract="0.35031903"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           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"/>
                     <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="6.23014"
                           xFract="0.56925253"
                           y3="0.59392"
                           yFract="0.06621005"
                           z3="5.68013"
                           zFract="0.24884675"/>
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                           id="a42"
                           x3="7.52324"
                           xFract="0.56890961"
                           y3="2.85103"
                           yFract="0.31783208"
                           z3="5.86444"
                           zFract="0.25003601"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82767"
                           xFract="0.82023827"
                           y3="0.59578"
                           yFract="0.0664174"
                           z3="5.83143"
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                     <bond atomRefs2="a66 a71" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <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"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06407"
                           xFract="0.07015833"
                           y3="0.58885"
                           yFract="0.06564484"
                           z3="5.36148"
                           zFract="0.24873775"/>
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                           x3="2.35482"
                           xFract="0.06933058"
                           y3="2.8506"
                           yFract="0.31778414"
                           z3="5.54537"
                           zFract="0.24990625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65117"
                           xFract="0.3197066"
                           y3="0.59844"
                           yFract="0.06671393"
                           z3="5.5111"
                           zFract="0.24831115"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93971"
                           xFract="0.31825263"
                           y3="2.86762"
                           yFract="0.31968152"
                           z3="5.72411"
                           zFract="0.25084661"/>
                     <atom elementType="Cu"
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                           x3="2.20703"
                           xFract="0.14010765"
                           y3="1.31879"
                           yFract="0.14701836"
                           z3="7.41801"
                           zFract="0.3411852"/>
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                           x3="3.55902"
                           xFract="0.14959436"
                           y3="3.5014"
                           yFract="0.39033515"
                           z3="7.74731"
                           zFract="0.34916517"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82758"
                           xFract="0.39577918"
                           y3="1.27634"
                           yFract="0.14228605"
                           z3="7.66003"
                           zFract="0.34510561"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09066"
                           xFract="0.39453351"
                           y3="3.49745"
                           yFract="0.38989481"
                           z3="7.91485"
                           zFract="0.34976614"/>
                     <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"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.64013"
                           xFract="0.06964569"
                           y3="5.0823"
                           yFract="0.56657347"
                           z3="5.68259"
                           zFract="0.24894015"/>
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                           id="a26"
                           x3="4.92341"
                           xFract="0.06748834"
                           y3="7.35499"
                           yFract="0.81993235"
                           z3="5.87979"
                           zFract="0.25073949"/>
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                           x3="6.22605"
                           xFract="0.31975293"
                           y3="5.07977"
                           yFract="0.56629143"
                           z3="5.82536"
                           zFract="0.24821422"/>
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                           id="a28"
                           x3="7.51665"
                           xFract="0.31931217"
                           y3="7.33429"
                           yFract="0.81762472"
                           z3="6.0213"
                           zFract="0.24996337"/>
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                           x3="4.78749"
                           xFract="0.14366427"
                           y3="5.74662"
                           yFract="0.64063169"
                           z3="7.80302"
                           zFract="0.34449735"/>
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                           x3="6.03758"
                           xFract="0.13653441"
                           y3="8.05108"
                           yFract="0.89753228"
                           z3="7.93184"
                           zFract="0.34311531"/>
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                           xFract="0.39742826"
                           y3="5.78754"
                           yFract="0.64519344"
                           z3="7.89093"
                           zFract="0.34093104"/>
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                           x3="8.73367"
                           xFract="0.40089904"
                           y3="7.98358"
                           yFract="0.8900074"
                           z3="8.19218"
                           zFract="0.34772336"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.23382"
                           xFract="0.56965768"
                           y3="0.59303"
                           yFract="0.06611083"
                           z3="5.6858"
                           zFract="0.24910495"/>
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                           id="a42"
                           x3="7.5217"
                           xFract="0.56890568"
                           y3="2.84842"
                           yFract="0.31754111"
                           z3="5.86133"
                           zFract="0.24989818"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82268"
                           xFract="0.81975646"
                           y3="0.59577"
                           yFract="0.06641628"
                           z3="5.82142"
                           zFract="0.24802462"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10752"
                           xFract="0.81782599"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="6.04574"
                           zFract="0.25110044"/>
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                           x3="7.41208"
                           xFract="0.64291818"
                           y3="1.32479"
                           yFract="0.14768724"
                           z3="7.79779"
                           zFract="0.34406241"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72438"
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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 a70" 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"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <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="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a66 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</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>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06218"
                           xFract="0.06970187"
                           y3="0.59378"
                           yFract="0.06619444"
                           z3="5.34764"
                           zFract="0.24808242"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35629"
                           xFract="0.0691978"
                           y3="2.85555"
                           yFract="0.31833596"
                           z3="5.53559"
                           zFract="0.24943261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65297"
                           xFract="0.31979175"
                           y3="0.60004"
                           yFract="0.0668923"
                           z3="5.50695"
                           zFract="0.24810762"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94126"
                           xFract="0.31843022"
                           y3="2.86712"
                           yFract="0.31962578"
                           z3="5.7199"
                           zFract="0.25064447"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20329"
                           xFract="0.14010152"
                           y3="1.31239"
                           yFract="0.14630489"
                           z3="7.42358"
                           zFract="0.3414693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55789"
                           xFract="0.14923691"
                           y3="3.50587"
                           yFract="0.39083347"
                           z3="7.7418"
                           zFract="0.34890118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82472"
                           xFract="0.39513066"
                           y3="1.28304"
                           yFract="0.14303296"
                           z3="7.66687"
                           zFract="0.34542517"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39450989"
                           y3="3.50637"
                           yFract="0.39088921"
                           z3="7.91247"
                           zFract="0.34962494"/>
                     <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="3.64298"
                           xFract="0.06999504"
                           y3="5.08097"
                           yFract="0.5664252"
                           z3="5.67486"
                           zFract="0.24856968"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91833"
                           xFract="0.06725606"
                           y3="7.35033"
                           yFract="0.81941286"
                           z3="5.86331"
                           zFract="0.2499849"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22491"
                           xFract="0.31966494"
                           y3="5.07937"
                           yFract="0.56624683"
                           z3="5.82078"
                           zFract="0.24800223"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51928"
                           xFract="0.31944478"
                           y3="7.33648"
                           yFract="0.81786886"
                           z3="6.00873"
                           zFract="0.24935946"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79392"
                           xFract="0.14402428"
                           y3="5.75133"
                           yFract="0.64115676"
                           z3="7.81269"
                           zFract="0.34492686"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.04275"
                           xFract="0.13719521"
                           y3="8.04818"
                           yFract="0.89720899"
                           z3="7.9314"
                           zFract="0.34308449"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43161"
                           xFract="0.39716338"
                           y3="5.78432"
                           yFract="0.64483447"
                           z3="7.90795"
                           zFract="0.34175215"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.72725"
                           xFract="0.39990806"
                           y3="7.99025"
                           yFract="0.89075097"
                           z3="8.18272"
                           zFract="0.34728471"/>
                     <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="6.23582"
                           xFract="0.56939843"
                           y3="0.60118"
                           yFract="0.06701939"
                           z3="5.67713"
                           zFract="0.24867678"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52248"
                           xFract="0.56895331"
                           y3="2.84892"
                           yFract="0.31759685"
                           z3="5.85518"
                           zFract="0.24960512"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82144"
                           xFract="0.81951166"
                           y3="0.59802"
                           yFract="0.06666711"
                           z3="5.81753"
                           zFract="0.24784103"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1057"
                           xFract="0.81764562"
                           y3="2.86717"
                           yFract="0.31963136"
                           z3="6.04331"
                           zFract="0.25099098"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41074"
                           xFract="0.64275922"
                           y3="1.32532"
                           yFract="0.14774633"
                           z3="7.79356"
                           zFract="0.34386595"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72691"
                           xFract="0.64995623"
                           y3="3.48681"
                           yFract="0.38870866"
                           z3="8.08954"
                           zFract="0.35041354"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98146"
                           xFract="0.89318748"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.97899"
                           zFract="0.34524913"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24436"
                           xFract="0.89293841"
                           y3="3.4934"
                           yFract="0.38944331"
                           z3="8.22101"
                           zFract="0.34933716"/>
                     <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"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 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="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" 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"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</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>
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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="1.03866"
                           xFract="0.06472451"
                           y3="0.64247"
                           yFract="0.07162239"
                           z3="5.2225"
                           zFract="0.24216867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36696"
                           xFract="0.06767645"
                           y3="2.90152"
                           yFract="0.32346069"
                           z3="5.45079"
                           zFract="0.24532677"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67418"
                           xFract="0.32115286"
                           y3="0.61245"
                           yFract="0.06827577"
                           z3="5.47644"
                           zFract="0.24658715"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9537"
                           xFract="0.31984708"
                           y3="2.86326"
                           yFract="0.31919547"
                           z3="5.67698"
                           zFract="0.24859136"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18905"
                           xFract="0.14334854"
                           y3="1.22913"
                           yFract="0.13702309"
                           z3="7.53087"
                           zFract="0.34670812"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52341"
                           xFract="0.14373431"
                           y3="3.54494"
                           yFract="0.39518898"
                           z3="7.73108"
                           zFract="0.34842997"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79115"
                           xFract="0.38955555"
                           y3="1.3250"
                           yFract="0.14771065"
                           z3="7.72814"
                           zFract="0.34834082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14284"
                           xFract="0.39429368"
                           y3="3.5926"
                           yFract="0.4005021"
                           z3="7.92433"
                           zFract="0.34990364"/>
                     <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="3.67456"
                           xFract="0.0737746"
                           y3="5.06788"
                           yFract="0.56496593"
                           z3="5.60257"
                           zFract="0.24509198"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.87629"
                           xFract="0.06559123"
                           y3="7.30713"
                           yFract="0.81459693"
                           z3="5.71285"
                           zFract="0.24308423"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.20864"
                           xFract="0.31827213"
                           y3="5.07613"
                           yFract="0.56588564"
                           z3="5.78805"
                           zFract="0.24651138"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.54155"
                           xFract="0.32037526"
                           y3="7.35849"
                           yFract="0.82032253"
                           z3="5.89803"
                           zFract="0.24403898"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.86805"
                           xFract="0.14918257"
                           y3="5.78748"
                           yFract="0.64518675"
                           z3="7.91278"
                           zFract="0.34937179"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12633"
                           xFract="0.14935541"
                           y3="7.97469"
                           yFract="0.88901635"
                           z3="8.07162"
                           zFract="0.34957737"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35832"
                           xFract="0.39241225"
                           y3="5.7423"
                           yFract="0.6401501"
                           z3="8.12014"
                           zFract="0.35203848"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6348"
                           xFract="0.38754293"
                           y3="8.05199"
                           yFract="0.89763373"
                           z3="8.16005"
                           zFract="0.34637949"/>
                     <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="6.24956"
                           xFract="0.5665962"
                           y3="0.67556"
                           yFract="0.07531125"
                           z3="5.59252"
                           zFract="0.24452359"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53126"
                           xFract="0.5693811"
                           y3="2.8565"
                           yFract="0.31844187"
                           z3="5.80348"
                           zFract="0.24712949"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81619"
                           xFract="0.81787966"
                           y3="0.61827"
                           yFract="0.06892458"
                           z3="5.79424"
                           zFract="0.24672424"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09144"
                           xFract="0.81617001"
                           y3="2.86892"
                           yFract="0.31982645"
                           z3="6.01238"
                           zFract="0.24957087"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39273"
                           xFract="0.64244544"
                           y3="1.29962"
                           yFract="0.1448813"
                           z3="7.76339"
                           zFract="0.34253834"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73088"
                           xFract="0.6470581"
                           y3="3.54591"
                           yFract="0.39529712"
                           z3="8.07265"
                           zFract="0.34950702"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9575"
                           xFract="0.89023057"
                           y3="1.30209"
                           yFract="0.14515665"
                           z3="8.00725"
                           zFract="0.34663144"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30334"
                           xFract="0.89573485"
                           y3="3.54571"
                           yFract="0.39527482"
                           z3="8.20484"
                           zFract="0.3483172"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
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                           xFract="0.74343343"
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                           yFract="0.99343384"
                           z3="4.28107"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.14646988"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
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                     <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 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" 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 a70" 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 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="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04258"
                           xFract="0.06586032"
                           y3="0.62884"
                           yFract="0.07010292"
                           z3="5.27395"
                           zFract="0.24460597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36378"
                           xFract="0.06837639"
                           y3="2.88338"
                           yFract="0.32143845"
                           z3="5.47976"
                           zFract="0.24673216"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6699"
                           xFract="0.32062086"
                           y3="0.61458"
                           yFract="0.06851322"
                           z3="5.49379"
                           zFract="0.24741399"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94984"
                           xFract="0.31945507"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.69384"
                           zFract="0.24939687"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18788"
                           xFract="0.14248077"
                           y3="1.24272"
                           yFract="0.1385381"
                           z3="7.5229"
                           zFract="0.34631302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53113"
                           xFract="0.14488705"
                           y3="3.53762"
                           yFract="0.39437295"
                           z3="7.73961"
                           zFract="0.34882211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79588"
                           xFract="0.39026822"
                           y3="1.3204"
                           yFract="0.14719785"
                           z3="7.73363"
                           zFract="0.3485937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12669"
                           xFract="0.39393535"
                           y3="3.57094"
                           yFract="0.39808745"
                           z3="7.9210"
                           zFract="0.3498294"/>
                     <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="3.66234"
                           xFract="0.07209247"
                           y3="5.0769"
                           yFract="0.56597148"
                           z3="5.63704"
                           zFract="0.24673742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89184"
                           xFract="0.06633747"
                           y3="7.32076"
                           yFract="0.8161164"
                           z3="5.76543"
                           zFract="0.24549572"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21742"
                           xFract="0.31874268"
                           y3="5.08294"
                           yFract="0.56664482"
                           z3="5.80944"
                           zFract="0.24748321"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52801"
                           xFract="0.3197178"
                           y3="7.34676"
                           yFract="0.81901488"
                           z3="5.93972"
                           zFract="0.2460633"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84607"
                           xFract="0.14680966"
                           y3="5.79195"
                           yFract="0.64568507"
                           z3="7.90107"
                           zFract="0.34887563"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10853"
                           xFract="0.14694731"
                           y3="7.98707"
                           yFract="0.89039647"
                           z3="8.05139"
                           zFract="0.34865422"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37924"
                           xFract="0.39372645"
                           y3="5.75505"
                           yFract="0.64157146"
                           z3="8.08855"
                           zFract="0.35046737"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65586"
                           xFract="0.39039944"
                           y3="8.03721"
                           yFract="0.89598606"
                           z3="8.16675"
                           zFract="0.3466593"/>
                     <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="6.23961"
                           xFract="0.56704932"
                           y3="0.65008"
                           yFract="0.07247075"
                           z3="5.6284"
                           zFract="0.24628658"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53027"
                           xFract="0.56911048"
                           y3="2.85965"
                           yFract="0.31879303"
                           z3="5.81567"
                           zFract="0.24770184"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82043"
                           xFract="0.81853719"
                           y3="0.61381"
                           yFract="0.06842738"
                           z3="5.80315"
                           zFract="0.24713956"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09642"
                           xFract="0.81679133"
                           y3="2.8664"
                           yFract="0.31954552"
                           z3="6.02375"
                           zFract="0.2500968"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38804"
                           xFract="0.6418838"
                           y3="1.30157"
                           yFract="0.14509868"
                           z3="7.7745"
                           zFract="0.34307245"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75358"
                           xFract="0.64975383"
                           y3="3.53688"
                           yFract="0.39429045"
                           z3="8.03744"
                           zFract="0.34779646"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96713"
                           xFract="0.89150241"
                           y3="1.29595"
                           yFract="0.14447217"
                           z3="8.0029"
                           zFract="0.3464088"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29794"
                           xFract="0.89596364"
                           y3="3.53219"
                           yFract="0.39376761"
                           z3="8.20811"
                           zFract="0.34850954"/>
                     <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="8.8421"
                           xFract="0.57277434"
                           y3="5.07721"
                           yFract="0.56600604"
                           z3="5.96569"
                           zFract="0.24728635"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08729"
                           xFract="0.56913796"
                           y3="7.31023"
                           yFract="0.81494252"
                           z3="6.08238"
                           zFract="0.24546584"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <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 a57" 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 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 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" 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 a70" 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 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 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04464"
                           xFract="0.06684799"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.35406"
                           zFract="0.2484009"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36171"
                           xFract="0.06971117"
                           y3="2.85574"
                           yFract="0.31835715"
                           z3="5.51739"
                           zFract="0.24855854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66678"
                           xFract="0.31960236"
                           y3="0.62749"
                           yFract="0.06995242"
                           z3="5.53433"
                           zFract="0.24931288"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94514"
                           xFract="0.31889413"
                           y3="2.86552"
                           yFract="0.31944742"
                           z3="5.72385"
                           zFract="0.25082219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17587"
                           xFract="0.14215502"
                           y3="1.22768"
                           yFract="0.13686144"
                           z3="7.59223"
                           zFract="0.34964167"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54768"
                           xFract="0.1467112"
                           y3="3.53358"
                           yFract="0.39392257"
                           z3="7.74818"
                           zFract="0.34918517"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78802"
                           xFract="0.38902864"
                           y3="1.32904"
                           yFract="0.14816103"
                           z3="7.78971"
                           zFract="0.3512461"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1141"
                           xFract="0.39345524"
                           y3="3.55767"
                           yFract="0.39660812"
                           z3="7.93043"
                           zFract="0.35033252"/>
                     <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="3.64965"
                           xFract="0.06979016"
                           y3="5.09627"
                           yFract="0.56813084"
                           z3="5.69944"
                           zFract="0.24968382"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90795"
                           xFract="0.06694182"
                           y3="7.33792"
                           yFract="0.81802939"
                           z3="5.83418"
                           zFract="0.24866211"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22791"
                           xFract="0.31874436"
                           y3="5.10117"
                           yFract="0.56867709"
                           z3="5.86094"
                           zFract="0.2498507"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50431"
                           xFract="0.31841475"
                           y3="7.32897"
                           yFract="0.81703165"
                           z3="6.00019"
                           zFract="0.24901254"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81883"
                           xFract="0.14312753"
                           y3="5.81084"
                           yFract="0.64779092"
                           z3="7.90099"
                           zFract="0.34891891"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11106"
                           xFract="0.14719298"
                           y3="7.98705"
                           yFract="0.89039424"
                           z3="8.1011"
                           zFract="0.35099076"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39831"
                           xFract="0.39558761"
                           y3="5.75473"
                           yFract="0.64153579"
                           z3="8.1486"
                           zFract="0.35324421"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66047"
                           xFract="0.39099"
                           y3="8.0346"
                           yFract="0.8956951"
                           z3="8.18444"
                           zFract="0.34748444"/>
                     <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="6.21751"
                           xFract="0.56665726"
                           y3="0.61867"
                           yFract="0.06896917"
                           z3="5.68751"
                           zFract="0.24918982"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52688"
                           xFract="0.56829856"
                           y3="2.86837"
                           yFract="0.31976513"
                           z3="5.81932"
                           zFract="0.24786916"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8236"
                           xFract="0.81899966"
                           y3="0.6110"
                           yFract="0.06811412"
                           z3="5.81798"
                           zFract="0.24783433"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11966"
                           xFract="0.81950928"
                           y3="2.85791"
                           yFract="0.31859906"
                           z3="6.01999"
                           zFract="0.24986664"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36439"
                           xFract="0.6397826"
                           y3="1.29824"
                           yFract="0.14472745"
                           z3="7.79719"
                           zFract="0.34421608"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7923"
                           xFract="0.65256543"
                           y3="3.55365"
                           yFract="0.39615997"
                           z3="7.96596"
                           zFract="0.34428648"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97822"
                           xFract="0.89334853"
                           y3="1.28201"
                           yFract="0.14291814"
                           z3="8.01921"
                           zFract="0.3471691"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31215"
                           xFract="0.89810246"
                           y3="3.51841"
                           yFract="0.39223142"
                           z3="8.19696"
                           zFract="0.34796583"/>
                     <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="8.82199"
                           xFract="0.56899289"
                           y3="5.1103"
                           yFract="0.5696949"
                           z3="6.01752"
                           zFract="0.24973288"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10068"
                           xFract="0.5693039"
                           y3="7.33055"
                           yFract="0.81720779"
                           z3="6.14657"
                           zFract="0.2484198"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39358"
                           xFract="0.81759942"
                           y3="5.10985"
                           yFract="0.56964474"
                           z3="6.16931"
                           zFract="0.24947012"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6726"
                           xFract="0.8176036"
                           y3="7.3362"
                           yFract="0.81783765"
                           z3="6.34354"
                           zFract="0.25027611"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98726"
                           xFract="0.64388478"
                           y3="5.79007"
                           yFract="0.64547548"
                           z3="8.24176"
                           zFract="0.35010719"/>
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                           id="a62"
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                  <formula concise="Br7Cu64">
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                     <scalar units="unit:dalton">4626.271999999997</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="0.41843362"
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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"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           zFract="0.15000389"/>
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                           y3="0.59946"
                           yFract="0.06682764"
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                           yFract="0.31649432"
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                           zFract="0.24987951"/>
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                           y3="0.62781"
                           yFract="0.06998809"
                           z3="5.55728"
                           zFract="0.25041633"/>
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                           y3="2.86976"
                           yFract="0.31992009"
                           z3="5.74474"
                           zFract="0.25181192"/>
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                           y3="1.23346"
                           yFract="0.1375058"
                           z3="7.61834"
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                           y3="3.52011"
                           yFract="0.39242094"
                           z3="7.74248"
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                           yFract="0.14727031"
                           z3="7.79625"
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                           y3="3.53817"
                           yFract="0.39443426"
                           z3="7.94239"
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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"
                           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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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" 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="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" 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 a70" 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 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="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.05503"
                           xFract="0.06882247"
                           y3="0.59717"
                           yFract="0.06657235"
                           z3="5.40644"
                           zFract="0.25086979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35993"
                           xFract="0.07060697"
                           y3="2.83651"
                           yFract="0.31621339"
                           z3="5.54885"
                           zFract="0.25007911"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65804"
                           xFract="0.31873696"
                           y3="0.62786"
                           yFract="0.06999367"
                           z3="5.56075"
                           zFract="0.25058317"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94041"
                           xFract="0.31816591"
                           y3="2.8704"
                           yFract="0.31999144"
                           z3="5.7479"
                           zFract="0.25196163"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17522"
                           xFract="0.14172235"
                           y3="1.23434"
                           yFract="0.1376039"
                           z3="7.62229"
                           zFract="0.35104974"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57539"
                           xFract="0.1502505"
                           y3="3.51808"
                           yFract="0.39219463"
                           z3="7.74162"
                           zFract="0.3488218"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79065"
                           xFract="0.38979376"
                           y3="1.31984"
                           yFract="0.14713542"
                           z3="7.79724"
                           zFract="0.35160892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10828"
                           xFract="0.39413877"
                           y3="3.53523"
                           yFract="0.39410651"
                           z3="7.9442"
                           zFract="0.35103604"/>
                     <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="3.64444"
                           xFract="0.06878898"
                           y3="5.10523"
                           yFract="0.5691297"
                           z3="5.73672"
                           zFract="0.25144163"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9161"
                           xFract="0.06679339"
                           y3="7.35478"
                           yFract="0.81990894"
                           z3="5.88886"
                           zFract="0.25118858"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22802"
                           xFract="0.31841958"
                           y3="5.10721"
                           yFract="0.56935043"
                           z3="5.89144"
                           zFract="0.25127835"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49606"
                           xFract="0.31793102"
                           y3="7.32332"
                           yFract="0.81640179"
                           z3="6.04447"
                           zFract="0.25113356"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78839"
                           xFract="0.14126015"
                           y3="5.79148"
                           yFract="0.64563267"
                           z3="7.85265"
                           zFract="0.34675986"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10037"
                           xFract="0.14487742"
                           y3="8.01014"
                           yFract="0.8929683"
                           z3="8.11523"
                           zFract="0.35164926"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42009"
                           xFract="0.39800783"
                           y3="5.74906"
                           yFract="0.6409037"
                           z3="8.15203"
                           zFract="0.35335255"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67816"
                           xFract="0.39318922"
                           y3="8.02579"
                           yFract="0.89471296"
                           z3="8.20688"
                           zFract="0.34850614"/>
                     <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="6.20721"
                           xFract="0.56705545"
                           y3="0.59357"
                           yFract="0.06617103"
                           z3="5.72626"
                           zFract="0.25108851"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51775"
                           xFract="0.56767145"
                           y3="2.86377"
                           yFract="0.31925233"
                           z3="5.82935"
                           zFract="0.2483761"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81875"
                           xFract="0.81891178"
                           y3="0.60414"
                           yFract="0.06734937"
                           z3="5.82976"
                           zFract="0.24841521"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.14818"
                           xFract="0.82255325"
                           y3="2.85274"
                           yFract="0.31802271"
                           z3="6.00447"
                           zFract="0.24906122"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36218"
                           xFract="0.63894758"
                           y3="1.30943"
                           yFract="0.14597491"
                           z3="7.81872"
                           zFract="0.34521889"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7691"
                           xFract="0.65022396"
                           y3="3.55543"
                           yFract="0.3963584"
                           z3="7.99532"
                           zFract="0.34573476"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98303"
                           xFract="0.89433825"
                           y3="1.27256"
                           yFract="0.14186465"
                           z3="8.0317"
                           zFract="0.3477599"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29866"
                           xFract="0.89793018"
                           y3="3.49803"
                           yFract="0.38995947"
                           z3="8.18476"
                           zFract="0.34746357"/>
                     <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="8.81202"
                           xFract="0.56639153"
                           y3="5.13979"
                           yFract="0.57298244"
                           z3="6.03344"
                           zFract="0.25046302"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10186"
                           xFract="0.56824238"
                           y3="7.35172"
                           yFract="0.81956782"
                           z3="6.19743"
                           zFract="0.25077907"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39702"
                           xFract="0.81777091"
                           y3="5.11275"
                           yFract="0.56996803"
                           z3="6.19314"
                           zFract="0.25057892"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66219"
                           xFract="0.81687664"
                           y3="7.33117"
                           yFract="0.81727691"
                           z3="6.39508"
                           zFract="0.25274464"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96763"
                           xFract="0.64327891"
                           y3="5.76681"
                           yFract="0.64288246"
                           z3="8.19007"
                           zFract="0.34776552"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25393"
                           xFract="0.64217982"
                           y3="8.0257"
                           yFract="0.89470293"
                           z3="8.45655"
                           zFract="0.35284572"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.60213"
                           xFract="0.89333421"
                           y3="5.84978"
                           yFract="0.65213194"
                           z3="8.35237"
                           zFract="0.34767745"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8386"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" 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 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" 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 a61" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.06943"
                           xFract="0.07109516"
                           y3="0.58131"
                           yFract="0.06480429"
                           z3="5.43243"
                           zFract="0.25208014"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37205"
                           xFract="0.07275978"
                           y3="2.81884"
                           yFract="0.31424354"
                           z3="5.57105"
                           zFract="0.25112037"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64547"
                           xFract="0.31773513"
                           y3="0.62402"
                           yFract="0.06956559"
                           z3="5.5852"
                           zFract="0.25177866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94696"
                           xFract="0.31878685"
                           y3="2.87062"
                           yFract="0.32001596"
                           z3="5.74537"
                           zFract="0.25182308"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1980"
                           xFract="0.14044368"
                           y3="1.29702"
                           yFract="0.14459145"
                           z3="7.61075"
                           zFract="0.35033522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5503"
                           xFract="0.14825944"
                           y3="3.51026"
                           yFract="0.39132286"
                           z3="7.77593"
                           zFract="0.35052496"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7937"
                           xFract="0.39299064"
                           y3="1.26758"
                           yFract="0.14130949"
                           z3="7.7257"
                           zFract="0.34831431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09947"
                           xFract="0.39468432"
                           y3="3.51007"
                           yFract="0.39130168"
                           z3="7.97258"
                           zFract="0.35244158"/>
                     <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="3.64294"
                           xFract="0.06896162"
                           y3="5.09951"
                           yFract="0.56849204"
                           z3="5.7095"
                           zFract="0.2501721"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91943"
                           xFract="0.06559761"
                           y3="7.38211"
                           yFract="0.82295568"
                           z3="5.90704"
                           zFract="0.2519905"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22963"
                           xFract="0.31909054"
                           y3="5.09793"
                           yFract="0.5683159"
                           z3="5.89966"
                           zFract="0.25167678"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49918"
                           xFract="0.31789665"
                           y3="7.32937"
                           yFract="0.81707624"
                           z3="6.08454"
                           zFract="0.25300374"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7927"
                           xFract="0.14374975"
                           y3="5.75415"
                           yFract="0.64147113"
                           z3="7.80463"
                           zFract="0.34454565"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08301"
                           xFract="0.14387736"
                           y3="7.99793"
                           yFract="0.89160714"
                           z3="8.16106"
                           zFract="0.35388061"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40306"
                           xFract="0.39559086"
                           y3="5.76294"
                           yFract="0.64245104"
                           z3="8.13783"
                           zFract="0.35270899"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69052"
                           xFract="0.39522418"
                           y3="8.01066"
                           yFract="0.89302627"
                           z3="8.26608"
                           zFract="0.351287"/>
                     <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="6.20454"
                           xFract="0.56694007"
                           y3="0.5910"
                           yFract="0.06588452"
                           z3="5.74479"
                           zFract="0.25197419"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52121"
                           xFract="0.56846848"
                           y3="2.85544"
                           yFract="0.3183237"
                           z3="5.84609"
                           zFract="0.24916931"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8084"
                           xFract="0.8177858"
                           y3="0.6064"
                           yFract="0.06760131"
                           z3="5.84444"
                           zFract="0.24913345"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13604"
                           xFract="0.82110319"
                           y3="2.85772"
                           yFract="0.31857788"
                           z3="6.01843"
                           zFract="0.24974614"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37985"
                           xFract="0.63966886"
                           y3="1.3272"
                           yFract="0.14795591"
                           z3="7.83736"
                           zFract="0.3460171"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.78289"
                           xFract="0.65489716"
                           y3="3.49528"
                           yFract="0.3896529"
                           z3="7.94726"
                           zFract="0.34352942"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9654"
                           xFract="0.89196657"
                           y3="1.28458"
                           yFract="0.14320464"
                           z3="8.05002"
                           zFract="0.34865447"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28917"
                           xFract="0.8971139"
                           y3="3.49621"
                           yFract="0.38975657"
                           z3="8.20397"
                           zFract="0.34839973"/>
                     <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="8.80886"
                           xFract="0.56614604"
                           y3="5.13871"
                           yFract="0.57286204"
                           z3="6.01268"
                           zFract="0.24949512"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09312"
                           xFract="0.5659937"
                           y3="7.3770"
                           yFract="0.82238602"
                           z3="6.21424"
                           zFract="0.25155465"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3977"
                           xFract="0.81842249"
                           y3="5.1022"
                           yFract="0.56879192"
                           z3="6.18034"
                           zFract="0.24999106"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67349"
                           xFract="0.81663843"
                           y3="7.35513"
                           yFract="0.81994796"
                           z3="6.39272"
                           zFract="0.25256074"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98675"
                           xFract="0.64541923"
                           y3="5.76155"
                           yFract="0.64229608"
                           z3="8.17721"
                           zFract="0.34711279"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22703"
                           xFract="0.63842617"
                           y3="8.04647"
                           yFract="0.89701836"
                           z3="8.43087"
                           zFract="0.35167785"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57242"
                           xFract="0.89273741"
                           y3="5.80881"
                           yFract="0.64756461"
                           z3="8.3736"
                           zFract="0.34883259"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87733"
                           xFract="0.89634486"
                           y3="8.01534"
                           yFract="0.893548"
                           z3="8.56387"
                           zFract="0.35035326"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.92449"
                           xFract="0.11635461"
                           y3="6.47689"
                           yFract="0.722042"
                           z3="10.05051"
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                  <formula concise="Br7Cu64">
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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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                           zFract="0.25077333"/>
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                           y3="0.61434"
                           yFract="0.06848646"
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                           yFract="0.32055553"
                           z3="5.73843"
                           zFract="0.25148261"/>
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                           z3="7.55119"
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                           yFract="0.39043325"
                           z3="7.78637"
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                           yFract="0.1413407"
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                           yFract="0.39030728"
                           z3="7.99539"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" 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 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06134"
                           xFract="0.06979781"
                           y3="0.59059"
                           yFract="0.06583882"
                           z3="5.42143"
                           zFract="0.25156934"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37621"
                           xFract="0.07258827"
                           y3="2.82917"
                           yFract="0.31539513"
                           z3="5.5574"
                           zFract="0.25044753"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63725"
                           xFract="0.31798342"
                           y3="0.60524"
                           yFract="0.067472"
                           z3="5.56611"
                           zFract="0.25093366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95043"
                           xFract="0.31860139"
                           y3="2.8800"
                           yFract="0.32106164"
                           z3="5.73192"
                           zFract="0.25116324"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22623"
                           xFract="0.13860175"
                           y3="1.37933"
                           yFract="0.15376735"
                           z3="7.49521"
                           zFract="0.34466863"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54506"
                           xFract="0.14861254"
                           y3="3.49478"
                           yFract="0.38959716"
                           z3="7.79619"
                           zFract="0.35152118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80157"
                           xFract="0.39372085"
                           y3="1.26813"
                           yFract="0.1413708"
                           z3="7.7099"
                           zFract="0.34754572"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09264"
                           xFract="0.39498479"
                           y3="3.49277"
                           yFract="0.38937308"
                           z3="8.01682"
                           zFract="0.35457608"/>
                     <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="3.6315"
                           xFract="0.06842164"
                           y3="5.08932"
                           yFract="0.56735606"
                           z3="5.66153"
                           zFract="0.24796036"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93111"
                           xFract="0.0664962"
                           y3="7.38626"
                           yFract="0.82341833"
                           z3="5.87108"
                           zFract="0.25025437"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24269"
                           xFract="0.32142195"
                           y3="5.07868"
                           yFract="0.56616991"
                           z3="5.86836"
                           zFract="0.25019546"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50779"
                           xFract="0.31841629"
                           y3="7.3350"
                           yFract="0.81770387"
                           z3="6.09772"
                           zFract="0.25359092"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80861"
                           xFract="0.14650714"
                           y3="5.73219"
                           yFract="0.63902304"
                           z3="7.80039"
                           zFract="0.3443365"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07647"
                           xFract="0.14471342"
                           y3="7.97149"
                           yFract="0.88865961"
                           z3="8.20344"
                           zFract="0.35594184"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38451"
                           xFract="0.39458294"
                           y3="5.7488"
                           yFract="0.64087471"
                           z3="8.11647"
                           zFract="0.35177901"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66129"
                           xFract="0.39298287"
                           y3="8.00014"
                           yFract="0.89185351"
                           z3="8.31242"
                           zFract="0.35357383"/>
                     <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="6.22773"
                           xFract="0.56772347"
                           y3="0.61726"
                           yFract="0.06881198"
                           z3="5.70453"
                           zFract="0.24996517"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51527"
                           xFract="0.56810309"
                           y3="2.85168"
                           yFract="0.31790454"
                           z3="5.83798"
                           zFract="0.24881034"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81279"
                           xFract="0.81732832"
                           y3="0.62228"
                           yFract="0.06937161"
                           z3="5.84837"
                           zFract="0.24927956"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13719"
                           xFract="0.82185463"
                           y3="2.84619"
                           yFract="0.31729251"
                           z3="6.01539"
                           zFract="0.24961874"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38987"
                           xFract="0.64124106"
                           y3="1.31633"
                           yFract="0.14674412"
                           z3="7.85397"
                           zFract="0.34678949"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74693"
                           xFract="0.65150385"
                           y3="3.49379"
                           yFract="0.38948679"
                           z3="7.96746"
                           zFract="0.34458809"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96622"
                           xFract="0.89227685"
                           y3="1.28042"
                           yFract="0.14274089"
                           z3="8.06475"
                           zFract="0.34935357"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2555"
                           xFract="0.89333555"
                           y3="3.50564"
                           yFract="0.39080783"
                           z3="8.1949"
                           zFract="0.34805349"/>
                     <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="8.81462"
                           xFract="0.5673842"
                           y3="5.12644"
                           yFract="0.57149419"
                           z3="5.98756"
                           zFract="0.24831459"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08045"
                           xFract="0.56511492"
                           y3="7.37077"
                           yFract="0.8216915"
                           z3="6.18387"
                           zFract="0.25016968"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40027"
                           xFract="0.81882696"
                           y3="5.09939"
                           yFract="0.56847866"
                           z3="6.15019"
                           zFract="0.24856678"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68642"
                           xFract="0.81820205"
                           y3="7.34948"
                           yFract="0.8193181"
                           z3="6.37029"
                           zFract="0.25147531"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99553"
                           xFract="0.64743243"
                           y3="5.74058"
                           yFract="0.63995835"
                           z3="8.17138"
                           zFract="0.3468476"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26868"
                           xFract="0.64287484"
                           y3="8.03886"
                           yFract="0.89617"
                           z3="8.40106"
                           zFract="0.35016484"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54175"
                           xFract="0.89137978"
                           y3="5.77987"
                           yFract="0.64433839"
                           z3="8.38117"
                           zFract="0.34932634"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87156"
                           xFract="0.89844871"
                           y3="7.96741"
                           yFract="0.88820477"
                           z3="8.53695"
                           zFract="0.34918069"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.9063"
                           xFract="0.12121281"
                           y3="6.35774"
                           yFract="0.70875919"
                           z3="10.06262"
                           zFract="0.4496731"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="1.84224"
                           xFract="0.16736676"
                           y3="0.19291"
                           yFract="0.02150556"
                           z3="9.62472"
                           zFract="0.44816362"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.79279"
                           xFract="0.51762957"
                           y3="4.24369"
                           yFract="0.47308545"
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                  <formula concise="Br7Cu64">
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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="0.32155327"
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                           z3="7.49275"
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                           z3="1.74864"
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" 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 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03954"
                           xFract="0.06756947"
                           y3="0.59277"
                           yFract="0.06608184"
                           z3="5.39782"
                           zFract="0.25051541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37785"
                           xFract="0.0704467"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.50677"
                           zFract="0.24798643"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65441"
                           xFract="0.32056566"
                           y3="0.58861"
                           yFract="0.06561809"
                           z3="5.53754"
                           zFract="0.24956486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94295"
                           xFract="0.31757848"
                           y3="2.8854"
                           yFract="0.32166363"
                           z3="5.73052"
                           zFract="0.25110979"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2228"
                           xFract="0.14032096"
                           y3="1.3424"
                           yFract="0.1496504"
                           z3="7.49219"
                           zFract="0.34459782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54825"
                           xFract="0.14818067"
                           y3="3.50811"
                           yFract="0.39108318"
                           z3="7.79858"
                           zFract="0.3516024"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80762"
                           xFract="0.39498926"
                           y3="1.25582"
                           yFract="0.13999848"
                           z3="7.67628"
                           zFract="0.34596365"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09492"
                           xFract="0.39516465"
                           y3="3.4935"
                           yFract="0.38945446"
                           z3="8.03126"
                           zFract="0.35524912"/>
                     <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="3.63094"
                           xFract="0.06837529"
                           y3="5.08918"
                           yFract="0.56734045"
                           z3="5.66357"
                           zFract="0.24805839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94625"
                           xFract="0.06905033"
                           y3="7.36662"
                           yFract="0.82122886"
                           z3="5.8489"
                           zFract="0.24919771"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24609"
                           xFract="0.322126"
                           y3="5.07192"
                           yFract="0.56541631"
                           z3="5.85102"
                           zFract="0.24937936"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50497"
                           xFract="0.31828586"
                           y3="7.33244"
                           yFract="0.81741849"
                           z3="6.09978"
                           zFract="0.25370046"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80762"
                           xFract="0.14693011"
                           y3="5.72285"
                           yFract="0.63798182"
                           z3="7.77532"
                           zFract="0.34317292"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07646"
                           xFract="0.14507618"
                           y3="7.96494"
                           yFract="0.88792942"
                           z3="8.22145"
                           zFract="0.35680197"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37777"
                           xFract="0.39451339"
                           y3="5.73832"
                           yFract="0.63970641"
                           z3="8.0767"
                           zFract="0.34994083"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64291"
                           xFract="0.39090186"
                           y3="8.00562"
                           yFract="0.89246442"
                           z3="8.33616"
                           zFract="0.35473704"/>
                     <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="6.23946"
                           xFract="0.56833869"
                           y3="0.6266"
                           yFract="0.0698532"
                           z3="5.67728"
                           zFract="0.2486309"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51328"
                           xFract="0.56776746"
                           y3="2.85426"
                           yFract="0.31819216"
                           z3="5.83957"
                           zFract="0.24888675"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82261"
                           xFract="0.81802879"
                           y3="0.62676"
                           yFract="0.06987104"
                           z3="5.85107"
                           zFract="0.24937105"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13292"
                           xFract="0.82177395"
                           y3="2.84021"
                           yFract="0.31662587"
                           z3="6.02039"
                           zFract="0.2498768"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39352"
                           xFract="0.64328592"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.85938"
                           zFract="0.34708493"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71477"
                           xFract="0.64769154"
                           y3="3.50646"
                           yFract="0.39089924"
                           z3="7.97575"
                           zFract="0.3450506"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97707"
                           xFract="0.89441129"
                           y3="1.26087"
                           yFract="0.14056146"
                           z3="8.07675"
                           zFract="0.34992071"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22411"
                           xFract="0.88971207"
                           y3="3.51625"
                           yFract="0.39199063"
                           z3="8.16766"
                           zFract="0.34684199"/>
                     <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="8.82194"
                           xFract="0.56894641"
                           y3="5.11105"
                           yFract="0.56977851"
                           z3="5.98656"
                           zFract="0.24827202"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07994"
                           xFract="0.56571978"
                           y3="7.35899"
                           yFract="0.82037827"
                           z3="6.17191"
                           zFract="0.24962692"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39668"
                           xFract="0.81828502"
                           y3="5.1029"
                           yFract="0.56886995"
                           z3="6.1360"
                           zFract="0.24790222"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68817"
                           xFract="0.81932413"
                           y3="7.33232"
                           yFract="0.81740511"
                           z3="6.35224"
                           zFract="0.25064786"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97987"
                           xFract="0.64588646"
                           y3="5.74116"
                           yFract="0.64002301"
                           z3="8.16165"
                           zFract="0.34643305"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29905"
                           xFract="0.64669737"
                           y3="8.02289"
                           yFract="0.89438967"
                           z3="8.36247"
                           zFract="0.34828438"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54358"
                           xFract="0.89253347"
                           y3="5.76228"
                           yFract="0.64237746"
                           z3="8.36525"
                           zFract="0.34859982"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8527"
                           xFract="0.89774568"
                           y3="7.94724"
                           yFract="0.88595623"
                           z3="8.52655"
                           zFract="0.34877844"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.88552"
                           xFract="0.12418193"
                           y3="6.2681"
                           yFract="0.69876614"
                           z3="10.08567"
                           zFract="0.45096956"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="1.77384"
                           xFract="0.15878855"
                           y3="0.22832"
                           yFract="0.02545305"
                           z3="9.59114"
                           zFract="0.44671857"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.8811"
                           xFract="0.52123263"
                           y3="4.33253"
                           yFract="0.48298931"
                           z3="10.06615"
                           zFract="0.44463804"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.09131"
                           xFract="0.58066665"
                           y3="7.10962"
                           yFract="0.79257857"
                           z3="10.31079"
                           zFract="0.44515708"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.36522"
                           xFract="0.78360109"
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                  <formula concise="Br7Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="5.7336"
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                           z3="1.74864"
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" 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 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04364"
                           xFract="0.06795746"
                           y3="0.59292"
                           yFract="0.06609857"
                           z3="5.39157"
                           zFract="0.25020864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37166"
                           xFract="0.07041921"
                           y3="2.86031"
                           yFract="0.31886661"
                           z3="5.51709"
                           zFract="0.24850805"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65499"
                           xFract="0.32006531"
                           y3="0.59863"
                           yFract="0.06673512"
                           z3="5.53235"
                           zFract="0.24930174"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93346"
                           xFract="0.3168255"
                           y3="2.88244"
                           yFract="0.32133365"
                           z3="5.7347"
                           zFract="0.25133921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21516"
                           xFract="0.14149882"
                           y3="1.30789"
                           yFract="0.14580323"
                           z3="7.49391"
                           zFract="0.3447586"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52617"
                           xFract="0.14581475"
                           y3="3.51228"
                           yFract="0.39154805"
                           z3="7.79173"
                           zFract="0.35133618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80979"
                           xFract="0.39608641"
                           y3="1.23984"
                           yFract="0.13821704"
                           z3="7.6488"
                           zFract="0.34468841"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10841"
                           xFract="0.39591334"
                           y3="3.5035"
                           yFract="0.39056926"
                           z3="8.00493"
                           zFract="0.35395205"/>
                     <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="3.63926"
                           xFract="0.06874361"
                           y3="5.09703"
                           yFract="0.56821557"
                           z3="5.68803"
                           zFract="0.24917455"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94607"
                           xFract="0.06980704"
                           y3="7.35268"
                           yFract="0.81967484"
                           z3="5.86234"
                           zFract="0.2498552"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24317"
                           xFract="0.32175545"
                           y3="5.07351"
                           yFract="0.56559356"
                           z3="5.85279"
                           zFract="0.24946859"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50018"
                           xFract="0.31784893"
                           y3="7.33197"
                           yFract="0.81736609"
                           z3="6.09311"
                           zFract="0.25340058"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80202"
                           xFract="0.14508547"
                           y3="5.74632"
                           yFract="0.64059824"
                           z3="7.78147"
                           zFract="0.34343985"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06064"
                           xFract="0.14436881"
                           y3="7.95014"
                           yFract="0.88627952"
                           z3="8.19681"
                           zFract="0.35571057"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37856"
                           xFract="0.3944848"
                           y3="5.74021"
                           yFract="0.6399171"
                           z3="8.05056"
                           zFract="0.3487029"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66286"
                           xFract="0.39269205"
                           y3="8.00811"
                           yFract="0.892742"
                           z3="8.32682"
                           zFract="0.35423494"/>
                     <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="6.24123"
                           xFract="0.56933553"
                           y3="0.61173"
                           yFract="0.0681955"
                           z3="5.68169"
                           zFract="0.24885856"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51366"
                           xFract="0.56781141"
                           y3="2.85413"
                           yFract="0.31817766"
                           z3="5.85421"
                           zFract="0.24957614"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82338"
                           xFract="0.81908501"
                           y3="0.60908"
                           yFract="0.06790008"
                           z3="5.85287"
                           zFract="0.24948322"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12032"
                           xFract="0.82047934"
                           y3="2.84159"
                           yFract="0.31677971"
                           z3="6.0269"
                           zFract="0.25021779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38983"
                           xFract="0.64390379"
                           y3="1.26831"
                           yFract="0.14139087"
                           z3="7.84857"
                           zFract="0.3466152"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70692"
                           xFract="0.64750469"
                           y3="3.49616"
                           yFract="0.389751"
                           z3="7.96649"
                           zFract="0.34465385"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97906"
                           xFract="0.895084"
                           y3="1.25222"
                           yFract="0.13959716"
                           z3="8.07794"
                           zFract="0.34998552"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24312"
                           xFract="0.89194449"
                           y3="3.50914"
                           yFract="0.39119801"
                           z3="8.15772"
                           zFract="0.34633035"/>
                     <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="8.82168"
                           xFract="0.56930777"
                           y3="5.10409"
                           yFract="0.56900261"
                           z3="5.99373"
                           zFract="0.24862246"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08421"
                           xFract="0.56644406"
                           y3="7.35338"
                           yFract="0.81975287"
                           z3="6.18428"
                           zFract="0.25020721"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38713"
                           xFract="0.81699482"
                           y3="5.10951"
                           yFract="0.56960683"
                           z3="6.14376"
                           zFract="0.24828462"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68933"
                           xFract="0.81967337"
                           y3="7.32805"
                           yFract="0.81692909"
                           z3="6.34302"
                           zFract="0.25021693"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95822"
                           xFract="0.64225046"
                           y3="5.76895"
                           yFract="0.64312103"
                           z3="8.16803"
                           zFract="0.34674992"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28257"
                           xFract="0.64601894"
                           y3="8.00642"
                           yFract="0.8925536"
                           z3="8.33717"
                           zFract="0.34716656"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55788"
                           xFract="0.894912"
                           y3="5.74434"
                           yFract="0.64037751"
                           z3="8.3570"
                           zFract="0.34819953"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85479"
                           xFract="0.89748125"
                           y3="7.95564"
                           yFract="0.88689266"
                           z3="8.53267"
                           zFract="0.34904694"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.86705"
                           xFract="0.12388755"
                           y3="6.24125"
                           yFract="0.69577291"
                           z3="10.07586"
                           zFract="0.45060517"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="1.77301"
                           xFract="0.15781815"
                           y3="0.24435"
                           yFract="0.02724007"
                           z3="9.58868"
                           zFract="0.4465782"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.93165"
                           xFract="0.52515833"
                           y3="4.34983"
                           yFract="0.48491791"
                           z3="10.09669"
                           zFract="0.44590323"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.12345"
                           xFract="0.58030108"
                           y3="7.17215"
                           yFract="0.7995494"
                           z3="10.30165"
                           zFract="0.44452896"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.39274"
                           xFract="0.7846831"
                           y3="0.47896"
                           yFract="0.05339434"
                           z3="9.94103"
                           zFract="0.44369822"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.1947"
                           xFract="0.94936207"
                           y3="4.13161"
                           yFract="0.4605908"
                           z3="10.30246"
                           zFract="0.44366857"/>
                     <atom elementType="Br"
                           id="a71"
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                  <formula concise="Br7Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="7.79046"
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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"/>
                     <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 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04701"
                           xFract="0.06842705"
                           y3="0.59033"
                           yFract="0.06580983"
                           z3="5.38801"
                           zFract="0.25003539"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36158"
                           xFract="0.07053823"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.53923"
                           zFract="0.24961391"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64583"
                           xFract="0.31889776"
                           y3="0.60371"
                           yFract="0.06730143"
                           z3="5.52247"
                           zFract="0.24885385"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92907"
                           xFract="0.31649999"
                           y3="2.88066"
                           yFract="0.32113522"
                           z3="5.72946"
                           zFract="0.25110778"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21406"
                           xFract="0.14284074"
                           y3="1.28181"
                           yFract="0.14289584"
                           z3="7.48264"
                           zFract="0.34427395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51982"
                           xFract="0.14630878"
                           y3="3.49233"
                           yFract="0.38932403"
                           z3="7.78959"
                           zFract="0.35128692"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81332"
                           xFract="0.3954986"
                           y3="1.25657"
                           yFract="0.14008209"
                           z3="7.67107"
                           zFract="0.34570031"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10343"
                           xFract="0.3954736"
                           y3="3.50275"
                           yFract="0.39048565"
                           z3="7.97257"
                           zFract="0.35244191"/>
                     <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="3.63977"
                           xFract="0.06909556"
                           y3="5.09158"
                           yFract="0.567608"
                           z3="5.69144"
                           zFract="0.24934296"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94108"
                           xFract="0.06922639"
                           y3="7.35445"
                           yFract="0.81987216"
                           z3="5.86904"
                           zFract="0.25018254"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23549"
                           xFract="0.3210586"
                           y3="5.07269"
                           yFract="0.56550215"
                           z3="5.85386"
                           zFract="0.24954257"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50858"
                           xFract="0.3181989"
                           y3="7.34029"
                           yFract="0.8182936"
                           z3="6.07674"
                           zFract="0.25259061"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79951"
                           xFract="0.14453575"
                           y3="5.75185"
                           yFract="0.64121473"
                           z3="7.79241"
                           zFract="0.34395367"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06559"
                           xFract="0.1451194"
                           y3="7.94524"
                           yFract="0.88573327"
                           z3="8.1685"
                           zFract="0.35436967"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38731"
                           xFract="0.39572211"
                           y3="5.73316"
                           yFract="0.63913117"
                           z3="8.05664"
                           zFract="0.3489761"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66522"
                           xFract="0.39287131"
                           y3="8.00899"
                           yFract="0.8928401"
                           z3="8.2991"
                           zFract="0.35291967"/>
                     <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="6.24482"
                           xFract="0.57061492"
                           y3="0.59494"
                           yFract="0.06632375"
                           z3="5.67518"
                           zFract="0.24856929"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50496"
                           xFract="0.5675835"
                           y3="2.84309"
                           yFract="0.31694693"
                           z3="5.85135"
                           zFract="0.24948483"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82482"
                           xFract="0.82042368"
                           y3="0.58748"
                           yFract="0.06549212"
                           z3="5.84783"
                           zFract="0.24927751"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11378"
                           xFract="0.82020422"
                           y3="2.83516"
                           yFract="0.31606289"
                           z3="6.02125"
                           zFract="0.24998101"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37805"
                           xFract="0.64334872"
                           y3="1.2578"
                           yFract="0.14021921"
                           z3="7.83886"
                           zFract="0.34620892"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70955"
                           xFract="0.64782278"
                           y3="3.49501"
                           yFract="0.3896228"
                           z3="7.99458"
                           zFract="0.34597261"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98272"
                           xFract="0.89534838"
                           y3="1.25383"
                           yFract="0.13977664"
                           z3="8.07043"
                           zFract="0.34961818"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24739"
                           xFract="0.89310025"
                           y3="3.49576"
                           yFract="0.38970641"
                           z3="8.14016"
                           zFract="0.34551243"/>
                     <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="8.81809"
                           xFract="0.56888522"
                           y3="5.10545"
                           yFract="0.56915423"
                           z3="5.99377"
                           zFract="0.24863243"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07404"
                           xFract="0.56546876"
                           y3="7.35324"
                           yFract="0.81973726"
                           z3="6.17795"
                           zFract="0.24993833"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38215"
                           xFract="0.81653508"
                           y3="5.10912"
                           yFract="0.56956336"
                           z3="6.15608"
                           zFract="0.24888053"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69485"
                           xFract="0.82037078"
                           y3="7.3251"
                           yFract="0.81660022"
                           z3="6.3428"
                           zFract="0.25019556"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94286"
                           xFract="0.64078069"
                           y3="5.76868"
                           yFract="0.64309093"
                           z3="8.19166"
                           zFract="0.34790884"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28568"
                           xFract="0.64701481"
                           y3="7.9939"
                           yFract="0.89115787"
                           z3="8.30797"
                           zFract="0.34580172"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55948"
                           xFract="0.89502502"
                           y3="5.74509"
                           yFract="0.64046112"
                           z3="8.35407"
                           zFract="0.34805552"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84211"
                           xFract="0.89555474"
                           y3="7.96826"
                           yFract="0.88829953"
                           z3="8.54428"
                           zFract="0.34960986"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.8477"
                           xFract="0.1220704"
                           y3="6.24029"
                           yFract="0.69566589"
                           z3="10.08265"
                           zFract="0.45098275"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="1.78737"
                           xFract="0.15998425"
                           y3="0.23034"
                           yFract="0.02567824"
                           z3="9.59818"
                           zFract="0.44700808"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.99319"
                           xFract="0.53054454"
                           y3="4.35996"
                           yFract="0.4860472"
                           z3="10.0922"
                           zFract="0.44549704"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.15416"
                           xFract="0.57865002"
                           y3="7.25534"
                           yFract="0.8088234"
                           z3="10.31074"
                           zFract="0.44473"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.41112"
                           xFract="0.78455453"
                           y3="0.51327"
                           yFract="0.0572192"
                           z3="9.93046"
                           zFract="0.44308952"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.1551"
                           xFract="0.9460406"
                           y3="4.12249"
                           yFract="0.4595741"
                           z3="10.28953"
                           zFract="0.44318843"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="4.97901"
                           xFract="0.35715887"
                           y3="2.23541"
                           yFract="0.24920292"
                           z3="9.83393"
                           zFract="0.4455654"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                  <formula concise="Br7Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="3.75345"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           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"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.58775"
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                           z3="5.38266"
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                           y3="2.83774"
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                           z3="5.53799"
                           zFract="0.24956761"/>
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                           y3="0.60581"
                           yFract="0.06753554"
                           z3="5.52129"
                           zFract="0.24878273"/>
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                           xFract="0.31661786"
                           y3="2.87476"
                           yFract="0.32047749"
                           z3="5.72166"
                           zFract="0.25075613"/>
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                           y3="1.26861"
                           yFract="0.14142431"
                           z3="7.48763"
                           zFract="0.34453269"/>
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                           y3="3.48413"
                           yFract="0.3884099"
                           z3="7.79117"
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                           yFract="0.13948568"
                           z3="7.66242"
                           zFract="0.34530792"/>
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                           y3="3.50598"
                           yFract="0.39084573"
                           z3="7.94946"
                           zFract="0.3513528"/>
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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"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.91843362"
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                           zFract="0.05000394"/>
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           z3="5.68803"
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                           y3="5.07499"
                           yFract="0.56575855"
                           z3="5.85533"
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                           yFract="0.81809628"
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                     <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 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</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="1.03874"
                           xFract="0.06792084"
                           y3="0.58505"
                           yFract="0.06522122"
                           z3="5.37708"
                           zFract="0.24955272"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35638"
                           xFract="0.07036266"
                           y3="2.83473"
                           yFract="0.31601496"
                           z3="5.5367"
                           zFract="0.24951946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6543"
                           xFract="0.31947773"
                           y3="0.60801"
                           yFract="0.0677808"
                           z3="5.52006"
                           zFract="0.2487086"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92463"
                           xFract="0.31673995"
                           y3="2.86861"
                           yFract="0.31979189"
                           z3="5.71353"
                           zFract="0.25038963"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21305"
                           xFract="0.14424078"
                           y3="1.25484"
                           yFract="0.13988923"
                           z3="7.49282"
                           zFract="0.34480189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51556"
                           xFract="0.14682769"
                           y3="3.47557"
                           yFract="0.38745563"
                           z3="7.79282"
                           zFract="0.3514795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80871"
                           xFract="0.39565993"
                           y3="1.24564"
                           yFract="0.13886362"
                           z3="7.6534"
                           zFract="0.34489873"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09924"
                           xFract="0.39470151"
                           y3="3.50936"
                           yFract="0.39122253"
                           z3="7.92535"
                           zFract="0.35021656"/>
                     <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="3.63134"
                           xFract="0.0691875"
                           y3="5.07525"
                           yFract="0.56578754"
                           z3="5.68448"
                           zFract="0.2490664"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93879"
                           xFract="0.06900281"
                           y3="7.35449"
                           yFract="0.81987661"
                           z3="5.86754"
                           zFract="0.25011836"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23043"
                           xFract="0.32030793"
                           y3="5.0774"
                           yFract="0.56602722"
                           z3="5.85687"
                           zFract="0.24969122"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51204"
                           xFract="0.31873493"
                           y3="7.33666"
                           yFract="0.81788893"
                           z3="6.06004"
                           zFract="0.25179929"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79629"
                           xFract="0.1448209"
                           y3="5.74111"
                           yFract="0.64001744"
                           z3="7.80149"
                           zFract="0.34440902"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0838"
                           xFract="0.14661922"
                           y3="7.94993"
                           yFract="0.88625611"
                           z3="8.14636"
                           zFract="0.3532654"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38633"
                           xFract="0.39577842"
                           y3="5.73044"
                           yFract="0.63882795"
                           z3="8.06688"
                           zFract="0.34946628"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66334"
                           xFract="0.39266181"
                           y3="8.00949"
                           yFract="0.89289584"
                           z3="8.26885"
                           zFract="0.35149799"/>
                     <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="6.23392"
                           xFract="0.56975564"
                           y3="0.59144"
                           yFract="0.06593358"
                           z3="5.66572"
                           zFract="0.24816056"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50562"
                           xFract="0.56823204"
                           y3="2.83256"
                           yFract="0.31577305"
                           z3="5.84603"
                           zFract="0.24924968"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82589"
                           xFract="0.82089861"
                           y3="0.58079"
                           yFract="0.06474632"
                           z3="5.8414"
                           zFract="0.24898242"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0973"
                           xFract="0.81903378"
                           y3="2.82755"
                           yFract="0.31521453"
                           z3="6.01129"
                           zFract="0.24957166"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37149"
                           xFract="0.64262075"
                           y3="1.25949"
                           yFract="0.14040761"
                           z3="7.82507"
                           zFract="0.34557484"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72079"
                           xFract="0.64992051"
                           y3="3.4768"
                           yFract="0.38759275"
                           z3="7.98919"
                           zFract="0.34571645"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98654"
                           xFract="0.89556216"
                           y3="1.25663"
                           yFract="0.14008878"
                           z3="8.05209"
                           zFract="0.34873775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23902"
                           xFract="0.89294199"
                           y3="3.48404"
                           yFract="0.38839986"
                           z3="8.12422"
                           zFract="0.34480459"/>
                     <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="8.81099"
                           xFract="0.56849877"
                           y3="5.10005"
                           yFract="0.56855223"
                           z3="5.99966"
                           zFract="0.24893965"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06386"
                           xFract="0.56495284"
                           y3="7.34481"
                           yFract="0.81879749"
                           z3="6.16109"
                           zFract="0.24918684"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37797"
                           xFract="0.81632372"
                           y3="5.10565"
                           yFract="0.56917652"
                           z3="6.16316"
                           zFract="0.2492322"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70254"
                           xFract="0.82179272"
                           y3="7.31288"
                           yFract="0.81523794"
                           z3="6.3391"
                           zFract="0.25001932"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94532"
                           xFract="0.64168819"
                           y3="5.75662"
                           yFract="0.64174649"
                           z3="8.22739"
                           zFract="0.34960654"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28864"
                           xFract="0.64767522"
                           y3="7.98716"
                           yFract="0.8904065"
                           z3="8.28082"
                           zFract="0.34452433"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5523"
                           xFract="0.89423545"
                           y3="5.74681"
                           yFract="0.64065287"
                           z3="8.35936"
                           zFract="0.34832278"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83261"
                           xFract="0.89438432"
                           y3="7.9728"
                           yFract="0.88880565"
                           z3="8.55859"
                           zFract="0.3503044"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.82481"
                           xFract="0.11932798"
                           y3="6.24983"
                           yFract="0.69672941"
                           z3="10.10457"
                           zFract="0.45206638"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="1.8064"
                           xFract="0.16368962"
                           y3="0.19674"
                           yFract="0.02193252"
                           z3="9.59623"
                           zFract="0.44691735"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.05715"
                           xFract="0.53518733"
                           y3="4.38769"
                           yFract="0.48913853"
                           z3="10.11102"
                           zFract="0.44615352"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.1849"
                           xFract="0.5764682"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="10.32538"
                           zFract="0.44517658"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.42999"
                           xFract="0.78396687"
                           y3="0.5567"
                           yFract="0.06206077"
                           z3="9.92905"
                           zFract="0.44289605"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.10949"
                           xFract="0.94146958"
                           y3="4.12541"
                           yFract="0.45989962"
                           z3="10.2826"
                           zFract="0.44298841"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="4.97142"
                           xFract="0.35316773"
                           y3="2.29407"
                           yFract="0.25574232"
                           z3="9.82396"
                           zFract="0.44501925"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" 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"/>
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                  <formula concise="Br7Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.43209"
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           yFract="0.06538175"
                           z3="5.37423"
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                           y3="2.83482"
                           yFract="0.31602499"
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                           zFract="0.24908103"/>
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                           y3="0.6046"
                           yFract="0.06740065"
                           z3="5.51729"
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                           y3="2.86543"
                           yFract="0.31943738"
                           z3="5.70467"
                           zFract="0.24998155"/>
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                           y3="1.2625"
                           yFract="0.14074317"
                           z3="7.49459"
                           zFract="0.34487529"/>
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                           yFract="0.38733412"
                           z3="7.79762"
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                           yFract="0.13793945"
                           z3="7.65045"
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                           yFract="0.39107426"
                           z3="7.91038"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           z3="5.86893"
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                           yFract="0.56623011"
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                           yFract="0.8169826"
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                     <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 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</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="1.04211"
                           xFract="0.06804724"
                           y3="0.58864"
                           yFract="0.06562143"
                           z3="5.36994"
                           zFract="0.24920036"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35292"
                           xFract="0.07001543"
                           y3="2.83496"
                           yFract="0.3160406"
                           z3="5.51324"
                           zFract="0.24842293"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65386"
                           xFract="0.31990888"
                           y3="0.59948"
                           yFract="0.06682987"
                           z3="5.51312"
                           zFract="0.2483969"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92085"
                           xFract="0.31681603"
                           y3="2.86066"
                           yFract="0.31890563"
                           z3="5.69135"
                           zFract="0.24936803"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21068"
                           xFract="0.14294715"
                           y3="1.27401"
                           yFract="0.1420263"
                           z3="7.49724"
                           zFract="0.34498511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50577"
                           xFract="0.14603295"
                           y3="3.47284"
                           yFract="0.38715129"
                           z3="7.80483"
                           zFract="0.35207857"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80817"
                           xFract="0.39676"
                           y3="1.22489"
                           yFract="0.13655042"
                           z3="7.64601"
                           zFract="0.34458651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1023"
                           xFract="0.39518223"
                           y3="3.50603"
                           yFract="0.3908513"
                           z3="7.88789"
                           zFract="0.34844707"/>
                     <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="3.62408"
                           xFract="0.06920873"
                           y3="5.06223"
                           yFract="0.56433607"
                           z3="5.6897"
                           zFract="0.24935522"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93684"
                           xFract="0.06992882"
                           y3="7.33442"
                           yFract="0.81763922"
                           z3="5.87101"
                           zFract="0.25032112"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23003"
                           xFract="0.32001659"
                           y3="5.08195"
                           yFract="0.56653445"
                           z3="5.85311"
                           zFract="0.2495075"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49744"
                           xFract="0.31845369"
                           y3="7.31631"
                           yFract="0.81562032"
                           z3="6.05554"
                           zFract="0.25166323"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78425"
                           xFract="0.14369649"
                           y3="5.7404"
                           yFract="0.63993828"
                           z3="7.82436"
                           zFract="0.34552326"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0807"
                           xFract="0.14655668"
                           y3="7.94566"
                           yFract="0.88578009"
                           z3="8.14161"
                           zFract="0.35305752"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37954"
                           xFract="0.39544359"
                           y3="5.72465"
                           yFract="0.63818248"
                           z3="8.08164"
                           zFract="0.35019147"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67971"
                           xFract="0.39566136"
                           y3="7.98397"
                           yFract="0.89005088"
                           z3="8.26038"
                           zFract="0.35109402"/>
                     <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="6.23031"
                           xFract="0.56899575"
                           y3="0.59884"
                           yFract="0.06675853"
                           z3="5.65077"
                           zFract="0.24745373"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51181"
                           xFract="0.56839725"
                           y3="2.84036"
                           yFract="0.31664259"
                           z3="5.83035"
                           zFract="0.24847948"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80919"
                           xFract="0.81894169"
                           y3="0.58696"
                           yFract="0.06543415"
                           z3="5.83977"
                           zFract="0.24894345"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09497"
                           xFract="0.8187086"
                           y3="2.82935"
                           yFract="0.3154152"
                           z3="5.98625"
                           zFract="0.24839475"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37634"
                           xFract="0.64256258"
                           y3="1.26898"
                           yFract="0.14146556"
                           z3="7.82465"
                           zFract="0.34552519"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69319"
                           xFract="0.64752745"
                           y3="3.47185"
                           yFract="0.38704093"
                           z3="7.97297"
                           zFract="0.34503959"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98423"
                           xFract="0.89643616"
                           y3="1.23687"
                           yFract="0.13788594"
                           z3="8.03223"
                           zFract="0.34784103"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24326"
                           xFract="0.89367004"
                           y3="3.47831"
                           yFract="0.38776109"
                           z3="8.12672"
                           zFract="0.3449198"/>
                     <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="8.80605"
                           xFract="0.56875204"
                           y3="5.08689"
                           yFract="0.56708516"
                           z3="6.02098"
                           zFract="0.24998111"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07163"
                           xFract="0.56740818"
                           y3="7.31412"
                           yFract="0.81537618"
                           z3="6.16007"
                           zFract="0.24916758"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36666"
                           xFract="0.81549644"
                           y3="5.10086"
                           yFract="0.56864253"
                           z3="6.15589"
                           zFract="0.24893006"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70495"
                           xFract="0.82269039"
                           y3="7.30091"
                           yFract="0.81390353"
                           z3="6.33258"
                           zFract="0.24972494"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95911"
                           xFract="0.64342657"
                           y3="5.74932"
                           yFract="0.64093268"
                           z3="8.26597"
                           zFract="0.35139797"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27599"
                           xFract="0.64648629"
                           y3="7.98655"
                           yFract="0.8903385"
                           z3="8.2757"
                           zFract="0.34432044"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54745"
                           xFract="0.89440579"
                           y3="5.7353"
                           yFract="0.63936974"
                           z3="8.37448"
                           zFract="0.3490689"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85195"
                           xFract="0.89711898"
                           y3="7.95722"
                           yFract="0.8870688"
                           z3="8.57165"
                           zFract="0.35089038"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.7988"
                           xFract="0.11546767"
                           y3="6.27407"
                           yFract="0.69943168"
                           z3="10.09356"
                           zFract="0.45158184"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="1.82994"
                           xFract="0.168976"
                           y3="0.14252"
                           yFract="0.01588809"
                           z3="9.58655"
                           zFract="0.44648357"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.11778"
                           xFract="0.53785617"
                           y3="4.44517"
                           yFract="0.49554638"
                           z3="10.11416"
                           zFract="0.44603063"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.20715"
                           xFract="0.57474958"
                           y3="7.41782"
                           yFract="0.82693663"
                           z3="10.32271"
                           zFract="0.44487012"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.44656"
                           xFract="0.78259213"
                           y3="0.6103"
                           yFract="0.06803608"
                           z3="9.92382"
                           zFract="0.44251213"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.07079"
                           xFract="0.93675964"
                           y3="4.14286"
                           yFract="0.46184495"
                           z3="10.28297"
                           zFract="0.44308838"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="4.97783"
                           xFract="0.34892504"
                           y3="2.38163"
                           yFract="0.26550349"
                           z3="9.80781"
                           zFract="0.44409305"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                  <formula concise="Br7Cu64">
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                     <scalar units="unit:dalton">4626.271999999997</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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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.58772"
                           yFract="0.06551887"
                           z3="5.37178"
                           zFract="0.24929116"/>
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                           xFract="0.07010479"
                           y3="2.8349"
                           yFract="0.31603391"
                           z3="5.51928"
                           zFract="0.24870525"/>
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                           xFract="0.31979734"
                           y3="0.60168"
                           yFract="0.06707513"
                           z3="5.51491"
                           zFract="0.2484773"/>
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                           xFract="0.31679692"
                           y3="2.86271"
                           yFract="0.31913416"
                           z3="5.69707"
                           zFract="0.24963148"/>
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                           y3="1.26907"
                           yFract="0.14147559"
                           z3="7.4961"
                           zFract="0.34493785"/>
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                           xFract="0.14623767"
                           y3="3.47354"
                           yFract="0.38722933"
                           z3="7.80174"
                           zFract="0.35192444"/>
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                           y3="1.23024"
                           yFract="0.13714683"
                           z3="7.64792"
                           zFract="0.34466722"/>
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                           xFract="0.3950581"
                           y3="3.50689"
                           yFract="0.39094718"
                           z3="7.89754"
                           zFract="0.3489029"/>
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                           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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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.91843362"
                           z3="1.90692"
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                           z3="3.80624"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.56470953"
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                           yFract="0.81821557"
                           z3="5.87012"
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                           y3="5.08078"
                           yFract="0.56640402"
                           z3="5.85408"
                           zFract="0.2495549"/>
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                           y3="7.32156"
                           yFract="0.81620559"
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                           yFract="0.63995835"
                           z3="7.81846"
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                           y3="7.94676"
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                           z3="8.14284"
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                           yFract="0.6383497"
                           z3="8.07783"
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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 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 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</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="1.04238"
                           xFract="0.06823271"
                           y3="0.58577"
                           yFract="0.06530149"
                           z3="5.37338"
                           zFract="0.24936657"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35216"
                           xFract="0.06991531"
                           y3="2.83544"
                           yFract="0.31609411"
                           z3="5.51695"
                           zFract="0.24859925"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64775"
                           xFract="0.31996186"
                           y3="0.58789"
                           yFract="0.06553782"
                           z3="5.51454"
                           zFract="0.24850083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91794"
                           xFract="0.31648809"
                           y3="2.8615"
                           yFract="0.31899927"
                           z3="5.69488"
                           zFract="0.24954146"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21227"
                           xFract="0.14285041"
                           y3="1.27852"
                           yFract="0.14252907"
                           z3="7.4945"
                           zFract="0.3448438"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50954"
                           xFract="0.14631185"
                           y3="3.47438"
                           yFract="0.38732297"
                           z3="7.80301"
                           zFract="0.35197931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80839"
                           xFract="0.39638588"
                           y3="1.23201"
                           yFract="0.13734415"
                           z3="7.65609"
                           zFract="0.34504925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09864"
                           xFract="0.39499836"
                           y3="3.50297"
                           yFract="0.39051018"
                           z3="7.87995"
                           zFract="0.34808837"/>
                     <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="3.62599"
                           xFract="0.06927785"
                           y3="5.06431"
                           yFract="0.56456795"
                           z3="5.69845"
                           zFract="0.24975879"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93344"
                           xFract="0.06956573"
                           y3="7.33504"
                           yFract="0.81770833"
                           z3="5.87245"
                           zFract="0.25039779"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22586"
                           xFract="0.31978509"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.85518"
                           zFract="0.24962229"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49792"
                           xFract="0.31852508"
                           y3="7.31586"
                           yFract="0.81557015"
                           z3="6.06197"
                           zFract="0.25196577"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78417"
                           xFract="0.14407747"
                           y3="5.7334"
                           yFract="0.63915793"
                           z3="7.8094"
                           zFract="0.34482982"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08119"
                           xFract="0.14667401"
                           y3="7.9444"
                           yFract="0.88563963"
                           z3="8.14282"
                           zFract="0.35311526"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37652"
                           xFract="0.39515056"
                           y3="5.72467"
                           yFract="0.63818471"
                           z3="8.08104"
                           zFract="0.35017186"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67504"
                           xFract="0.3954254"
                           y3="7.98009"
                           yFract="0.88961834"
                           z3="8.26073"
                           zFract="0.35113047"/>
                     <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="6.23331"
                           xFract="0.5694279"
                           y3="0.59628"
                           yFract="0.06647314"
                           z3="5.65571"
                           zFract="0.24768227"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50846"
                           xFract="0.5679618"
                           y3="2.84237"
                           yFract="0.31686666"
                           z3="5.82532"
                           zFract="0.24824863"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80703"
                           xFract="0.81898556"
                           y3="0.58241"
                           yFract="0.06492691"
                           z3="5.84074"
                           zFract="0.24900302"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1015"
                           xFract="0.8192593"
                           y3="2.8308"
                           yFract="0.31557684"
                           z3="5.99334"
                           zFract="0.24870778"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37411"
                           xFract="0.64260635"
                           y3="1.26431"
                           yFract="0.14094495"
                           z3="7.82228"
                           zFract="0.34542768"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69036"
                           xFract="0.6471034"
                           y3="3.47456"
                           yFract="0.38734304"
                           z3="7.97471"
                           zFract="0.34512527"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98516"
                           xFract="0.89651106"
                           y3="1.23714"
                           yFract="0.13791604"
                           z3="8.02552"
                           zFract="0.34752152"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23588"
                           xFract="0.89314935"
                           y3="3.47484"
                           yFract="0.38737425"
                           z3="8.11812"
                           zFract="0.3445414"/>
                     <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="8.80758"
                           xFract="0.56874667"
                           y3="5.08965"
                           yFract="0.56739285"
                           z3="6.02334"
                           zFract="0.25008336"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0730"
                           xFract="0.56762779"
                           y3="7.31255"
                           yFract="0.81520115"
                           z3="6.16627"
                           zFract="0.24945858"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36771"
                           xFract="0.81579618"
                           y3="5.09729"
                           yFract="0.56824455"
                           z3="6.15828"
                           zFract="0.24904568"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70155"
                           xFract="0.82223512"
                           y3="7.30319"
                           yFract="0.8141577"
                           z3="6.34027"
                           zFract="0.25009353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95816"
                           xFract="0.64374012"
                           y3="5.74202"
                           yFract="0.64011888"
                           z3="8.26873"
                           zFract="0.35154304"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29048"
                           xFract="0.64758875"
                           y3="7.99192"
                           yFract="0.89093714"
                           z3="8.26709"
                           zFract="0.3438637"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54872"
                           xFract="0.89443693"
                           y3="5.73695"
                           yFract="0.63955368"
                           z3="8.37042"
                           zFract="0.34887105"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85066"
                           xFract="0.8972364"
                           y3="7.95286"
                           yFract="0.88658274"
                           z3="8.5699"
                           zFract="0.35081888"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.7880"
                           xFract="0.11371844"
                           y3="6.28677"
                           yFract="0.70084747"
                           z3="10.10036"
                           zFract="0.45191241"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="1.83996"
                           xFract="0.17046268"
                           y3="0.13319"
                           yFract="0.01484799"
                           z3="9.57997"
                           zFract="0.44615999"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.13026"
                           xFract="0.53786029"
                           y3="4.46682"
                           yFract="0.49795992"
                           z3="10.10822"
                           zFract="0.44567839"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.21298"
                           xFract="0.5750638"
                           y3="7.42231"
                           yFract="0.82743717"
                           z3="10.33319"
                           zFract="0.44533992"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.44811"
                           xFract="0.7820817"
                           y3="0.62219"
                           yFract="0.06936158"
                           z3="9.92671"
                           zFract="0.44262406"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.06718"
                           xFract="0.93611359"
                           y3="4.14821"
                           yFract="0.46244136"
                           z3="10.29585"
                           zFract="0.44369715"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="4.98126"
                           xFract="0.34840309"
                           y3="2.3970"
                           yFract="0.26721693"
                           z3="9.7955"
                           zFract="0.44347707"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04243"
                           xFract="0.06824255"
                           y3="0.58568"
                           yFract="0.06529145"
                           z3="5.37347"
                           zFract="0.24937081"/>
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                           xFract="0.0699055"
                           y3="2.83546"
                           yFract="0.31609634"
                           z3="5.51684"
                           zFract="0.24859429"/>
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                           x3="3.64743"
                           xFract="0.31996925"
                           y3="0.5872"
                           yFract="0.0654609"
                           z3="5.51452"
                           zFract="0.24850197"/>
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                           xFract="0.31647209"
                           y3="2.86144"
                           yFract="0.31899258"
                           z3="5.69477"
                           zFract="0.24953695"/>
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                           y3="1.2790"
                           yFract="0.14258258"
                           z3="7.49442"
                           zFract="0.34483909"/>
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                           xFract="0.14631543"
                           y3="3.47442"
                           yFract="0.38732743"
                           z3="7.80308"
                           zFract="0.35198237"/>
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                           x3="4.8084"
                           xFract="0.39638185"
                           y3="1.2321"
                           yFract="0.13735418"
                           z3="7.6565"
                           zFract="0.3450684"/>
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                           xFract="0.39499497"
                           y3="3.50277"
                           yFract="0.39048788"
                           z3="7.87906"
                           zFract="0.34804717"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           z3="5.69897"
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                           y3="7.33481"
                           yFract="0.81768269"
                           z3="5.87256"
                           zFract="0.25040391"/>
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                           xFract="0.31977035"
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                           yFract="0.56617883"
                           z3="5.85524"
                           zFract="0.24962589"/>
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                           xFract="0.31852475"
                           y3="7.31557"
                           yFract="0.81553782"
                           z3="6.06223"
                           zFract="0.25197901"/>
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                           y3="5.73304"
                           yFract="0.63911779"
                           z3="7.80894"
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                           y3="7.94428"
                           yFract="0.88562625"
                           z3="8.14281"
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                           xFract="0.39513124"
                           y3="5.7246"
                           yFract="0.6381769"
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                           xFract="0.3954529"
                           y3="7.97956"
                           yFract="0.88955925"
                           z3="8.26064"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                     <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 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</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="1.0402"
                           xFract="0.06835351"
                           y3="0.5798"
                           yFract="0.06463595"
                           z3="5.37502"
                           zFract="0.24946015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35488"
                           xFract="0.07025487"
                           y3="2.83406"
                           yFract="0.31594026"
                           z3="5.52283"
                           zFract="0.24887095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64599"
                           xFract="0.32027818"
                           y3="0.57913"
                           yFract="0.06456126"
                           z3="5.52056"
                           zFract="0.24880438"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91174"
                           xFract="0.31617031"
                           y3="2.85643"
                           yFract="0.31843407"
                           z3="5.69734"
                           zFract="0.24968381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21459"
                           xFract="0.14314075"
                           y3="1.27733"
                           yFract="0.14239641"
                           z3="7.49381"
                           zFract="0.34480656"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50753"
                           xFract="0.14591987"
                           y3="3.47794"
                           yFract="0.38771984"
                           z3="7.80105"
                           zFract="0.35188675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80538"
                           xFract="0.39600607"
                           y3="1.23361"
                           yFract="0.13752252"
                           z3="7.66055"
                           zFract="0.34526555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0986"
                           xFract="0.39499449"
                           y3="3.50297"
                           yFract="0.39051018"
                           z3="7.86641"
                           zFract="0.34745008"/>
                     <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="3.62463"
                           xFract="0.06905254"
                           y3="5.0660"
                           yFract="0.56475635"
                           z3="5.69858"
                           zFract="0.24976602"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93098"
                           xFract="0.06899586"
                           y3="7.34102"
                           yFract="0.81837498"
                           z3="5.87037"
                           zFract="0.25029683"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22452"
                           xFract="0.31980772"
                           y3="5.07612"
                           yFract="0.56588452"
                           z3="5.85335"
                           zFract="0.24954445"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49946"
                           xFract="0.3186956"
                           y3="7.31547"
                           yFract="0.81552667"
                           z3="6.06596"
                           zFract="0.25215011"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78826"
                           xFract="0.14465775"
                           y3="5.73007"
                           yFract="0.6387867"
                           z3="7.81119"
                           zFract="0.34490798"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08009"
                           xFract="0.14670095"
                           y3="7.9420"
                           yFract="0.88537207"
                           z3="8.14344"
                           zFract="0.35315167"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37042"
                           xFract="0.39453647"
                           y3="5.72511"
                           yFract="0.63823376"
                           z3="8.07695"
                           zFract="0.34999588"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6738"
                           xFract="0.39526833"
                           y3="7.98076"
                           yFract="0.88969303"
                           z3="8.2653"
                           zFract="0.35134841"/>
                     <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="6.23074"
                           xFract="0.56923056"
                           y3="0.59536"
                           yFract="0.06637058"
                           z3="5.65961"
                           zFract="0.2478751"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50715"
                           xFract="0.56790348"
                           y3="2.84114"
                           yFract="0.31672954"
                           z3="5.82268"
                           zFract="0.24812999"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8094"
                           xFract="0.81950508"
                           y3="0.57718"
                           yFract="0.06434387"
                           z3="5.83972"
                           zFract="0.24895682"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10177"
                           xFract="0.8193959"
                           y3="2.82881"
                           yFract="0.315355"
                           z3="5.99882"
                           zFract="0.2489687"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37398"
                           xFract="0.64285367"
                           y3="1.25963"
                           yFract="0.14042322"
                           z3="7.81988"
                           zFract="0.34532271"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68906"
                           xFract="0.64709713"
                           y3="3.47241"
                           yFract="0.38710336"
                           z3="7.97685"
                           zFract="0.34523352"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9837"
                           xFract="0.8962622"
                           y3="1.23908"
                           yFract="0.13813231"
                           z3="8.02068"
                           zFract="0.34729429"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23406"
                           xFract="0.89294177"
                           y3="3.47541"
                           yFract="0.38743779"
                           z3="8.12262"
                           zFract="0.34475787"/>
                     <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="8.80858"
                           xFract="0.56862232"
                           y3="5.09363"
                           yFract="0.56783654"
                           z3="6.02187"
                           zFract="0.25000452"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07183"
                           xFract="0.56743584"
                           y3="7.31397"
                           yFract="0.81535946"
                           z3="6.17246"
                           zFract="0.24975144"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37203"
                           xFract="0.81628874"
                           y3="5.09594"
                           yFract="0.56809405"
                           z3="6.16157"
                           zFract="0.24919059"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70084"
                           xFract="0.8221676"
                           y3="7.30317"
                           yFract="0.81415547"
                           z3="6.34167"
                           zFract="0.25016162"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95729"
                           xFract="0.64391479"
                           y3="5.73736"
                           yFract="0.63959939"
                           z3="8.27548"
                           zFract="0.35187159"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2973"
                           xFract="0.6482158"
                           y3="7.9925"
                           yFract="0.8910018"
                           z3="8.27187"
                           zFract="0.34406843"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54698"
                           xFract="0.89437979"
                           y3="5.73495"
                           yFract="0.63933072"
                           z3="8.3697"
                           zFract="0.34884547"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84874"
                           xFract="0.89710634"
                           y3="7.95186"
                           yFract="0.88647126"
                           z3="8.57255"
                           zFract="0.35095103"/>
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                           id="a65"
                           x3="4.77278"
                           xFract="0.11157473"
                           y3="6.29888"
                           yFract="0.70219749"
                           z3="10.09517"
                           zFract="0.45169139"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="1.85519"
                           xFract="0.17238746"
                           y3="0.12504"
                           yFract="0.01393943"
                           z3="9.56566"
                           zFract="0.44545495"/>
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                           id="a67"
                           x3="8.14498"
                           xFract="0.53746177"
                           y3="4.49962"
                           yFract="0.50161646"
                           z3="10.10652"
                           zFract="0.44550098"/>
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                           id="a68"
                           x3="10.2302"
                           xFract="0.57610586"
                           y3="7.43352"
                           yFract="0.82868686"
                           z3="10.33853"
                           zFract="0.44552329"/>
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                           x3="8.45154"
                           xFract="0.78141925"
                           y3="0.64009"
                           yFract="0.07135707"
                           z3="9.92874"
                           zFract="0.44267998"/>
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                           id="a70"
                           x3="12.05891"
                           xFract="0.93510482"
                           y3="4.15198"
                           yFract="0.46286164"
                           z3="10.29643"
                           zFract="0.44374206"/>
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                           id="a71"
                           x3="4.98425"
                           xFract="0.34767034"
                           y3="2.4154"
                           yFract="0.26926816"
                           z3="9.79283"
                           zFract="0.44331183"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.35">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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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"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.03825"
                           xFract="0.06844878"
                           y3="0.57469"
                           yFract="0.06406629"
                           z3="5.37637"
                           zFract="0.24953796"/>
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                           x3="2.35732"
                           xFract="0.07055848"
                           y3="2.83284"
                           yFract="0.31580426"
                           z3="5.52804"
                           zFract="0.24911159"/>
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                           x3="3.64473"
                           xFract="0.32054622"
                           y3="0.57211"
                           yFract="0.06377867"
                           z3="5.52581"
                           zFract="0.24906728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90652"
                           xFract="0.31590728"
                           y3="2.85208"
                           yFract="0.31794913"
                           z3="5.69958"
                           zFract="0.24981175"/>
                     <atom elementType="Cu"
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                           x3="2.21657"
                           xFract="0.14341267"
                           y3="1.27588"
                           yFract="0.14223477"
                           z3="7.49328"
                           zFract="0.34477828"/>
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                           id="a14"
                           x3="3.50573"
                           xFract="0.14557539"
                           y3="3.48101"
                           yFract="0.38806208"
                           z3="7.79928"
                           zFract="0.35180336"/>
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                           id="a15"
                           x3="4.80276"
                           xFract="0.39567951"
                           y3="1.23493"
                           yFract="0.13766967"
                           z3="7.66408"
                           zFract="0.34543734"/>
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                           x3="6.09869"
                           xFract="0.39499375"
                           y3="3.50314"
                           yFract="0.39052913"
                           z3="7.85541"
                           zFract="0.34693089"/>
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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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                           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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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06885407"
                           y3="5.06752"
                           yFract="0.5649258"
                           z3="5.69825"
                           zFract="0.24975133"/>
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                           xFract="0.06850515"
                           y3="7.34641"
                           yFract="0.81897586"
                           z3="5.86845"
                           zFract="0.25020301"/>
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                           xFract="0.31984071"
                           y3="5.07382"
                           yFract="0.56562812"
                           z3="5.85171"
                           zFract="0.24947379"/>
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                           x3="7.50094"
                           xFract="0.31884366"
                           y3="7.31538"
                           yFract="0.81551664"
                           z3="6.0692"
                           zFract="0.25229875"/>
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                           x3="4.79195"
                           xFract="0.14515771"
                           y3="5.72749"
                           yFract="0.63849908"
                           z3="7.81314"
                           zFract="0.34499358"/>
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                           x3="6.07914"
                           xFract="0.14671907"
                           y3="7.94002"
                           yFract="0.88515134"
                           z3="8.14398"
                           zFract="0.35318318"/>
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                           x3="7.36532"
                           xFract="0.39401905"
                           y3="5.72555"
                           yFract="0.63828281"
                           z3="8.07325"
                           zFract="0.34983541"/>
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                           id="a32"
                           x3="8.67274"
                           xFract="0.39510756"
                           y3="7.98181"
                           yFract="0.88981008"
                           z3="8.26935"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03942"
                           xFract="0.06863739"
                           y3="0.57333"
                           yFract="0.06391468"
                           z3="5.37642"
                           zFract="0.24953922"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35695"
                           xFract="0.07070374"
                           y3="2.82958"
                           yFract="0.31544084"
                           z3="5.53164"
                           zFract="0.24928784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64565"
                           xFract="0.32068179"
                           y3="0.57127"
                           yFract="0.06368503"
                           z3="5.52758"
                           zFract="0.24914948"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90271"
                           xFract="0.31581665"
                           y3="2.84708"
                           yFract="0.31739173"
                           z3="5.69775"
                           zFract="0.24974481"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21598"
                           xFract="0.14321014"
                           y3="1.2785"
                           yFract="0.14252684"
                           z3="7.48667"
                           zFract="0.34446395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50312"
                           xFract="0.1451354"
                           y3="3.48439"
                           yFract="0.38843888"
                           z3="7.79827"
                           zFract="0.35175763"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80156"
                           xFract="0.39553964"
                           y3="1.23536"
                           yFract="0.13771761"
                           z3="7.66904"
                           zFract="0.34567395"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10007"
                           xFract="0.39522155"
                           y3="3.50144"
                           yFract="0.39033961"
                           z3="7.84788"
                           zFract="0.34657471"/>
                     <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="3.62503"
                           xFract="0.06886631"
                           y3="5.07005"
                           yFract="0.56520784"
                           z3="5.69478"
                           zFract="0.24957893"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92997"
                           xFract="0.06865334"
                           y3="7.34543"
                           yFract="0.81886661"
                           z3="5.8685"
                           zFract="0.25020421"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22247"
                           xFract="0.31964621"
                           y3="5.07546"
                           yFract="0.56581095"
                           z3="5.84654"
                           zFract="0.24923038"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50067"
                           xFract="0.31882367"
                           y3="7.31527"
                           yFract="0.81550438"
                           z3="6.06835"
                           zFract="0.25225964"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79418"
                           xFract="0.14535883"
                           y3="5.72775"
                           yFract="0.63852807"
                           z3="7.80961"
                           zFract="0.34482027"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07394"
                           xFract="0.14630693"
                           y3="7.93839"
                           yFract="0.88496963"
                           z3="8.14082"
                           zFract="0.35305192"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36474"
                           xFract="0.39397187"
                           y3="5.72539"
                           yFract="0.63826497"
                           z3="8.06535"
                           zFract="0.34946487"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67562"
                           xFract="0.39534319"
                           y3="7.98258"
                           yFract="0.88989592"
                           z3="8.27813"
                           zFract="0.35194504"/>
                     <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="6.22563"
                           xFract="0.56882268"
                           y3="0.59381"
                           yFract="0.06619778"
                           z3="5.66461"
                           zFract="0.24812818"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50814"
                           xFract="0.5682585"
                           y3="2.83647"
                           yFract="0.31620893"
                           z3="5.82151"
                           zFract="0.24807977"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81224"
                           xFract="0.82008225"
                           y3="0.57173"
                           yFract="0.06373631"
                           z3="5.83697"
                           zFract="0.24882807"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10114"
                           xFract="0.81946828"
                           y3="2.82641"
                           yFract="0.31508744"
                           z3="6.00468"
                           zFract="0.24925083"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37457"
                           xFract="0.64317337"
                           y3="1.2549"
                           yFract="0.13989592"
                           z3="7.81601"
                           zFract="0.34514644"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68611"
                           xFract="0.64694802"
                           y3="3.46996"
                           yFract="0.38683023"
                           z3="7.98282"
                           zFract="0.3455276"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98111"
                           xFract="0.89580138"
                           y3="1.24287"
                           yFract="0.13855482"
                           z3="8.01735"
                           zFract="0.34713843"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23312"
                           xFract="0.89285812"
                           y3="3.47528"
                           yFract="0.3874233"
                           z3="8.13215"
                           zFract="0.34521014"/>
                     <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="8.81169"
                           xFract="0.56871526"
                           y3="5.09737"
                           yFract="0.56825347"
                           z3="6.01842"
                           zFract="0.24982663"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07136"
                           xFract="0.56722437"
                           y3="7.31696"
                           yFract="0.81569278"
                           z3="6.18302"
                           zFract="0.2502457"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37626"
                           xFract="0.81672817"
                           y3="5.09539"
                           yFract="0.56803274"
                           z3="6.16608"
                           zFract="0.24939195"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69938"
                           xFract="0.82198482"
                           y3="7.30392"
                           yFract="0.81423908"
                           z3="6.34124"
                           zFract="0.2501443"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95236"
                           xFract="0.64356651"
                           y3="5.73505"
                           yFract="0.63934187"
                           z3="8.28431"
                           zFract="0.352306"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.30178"
                           xFract="0.64876936"
                           y3="7.99033"
                           yFract="0.89075989"
                           z3="8.28276"
                           zFract="0.34457259"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5457"
                           xFract="0.8943488"
                           y3="5.73328"
                           yFract="0.63914455"
                           z3="8.36904"
                           zFract="0.34882083"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84728"
                           xFract="0.89694966"
                           y3="7.95214"
                           yFract="0.88650248"
                           z3="8.57911"
                           zFract="0.35126408"/>
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                           x3="4.74159"
                           xFract="0.10733974"
                           y3="6.32085"
                           yFract="0.7046467"
                           z3="10.08713"
                           zFract="0.45136562"/>
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                           x3="1.88416"
                           xFract="0.17584088"
                           y3="0.11328"
                           yFract="0.01262842"
                           z3="9.55372"
                           zFract="0.44482803"/>
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                           x3="8.16533"
                           xFract="0.53638302"
                           y3="4.55447"
                           yFract="0.50773112"
                           z3="10.1054"
                           zFract="0.44529785"/>
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                           x3="10.26312"
                           xFract="0.57842677"
                           y3="7.44903"
                           yFract="0.83041591"
                           z3="10.35025"
                           zFract="0.44595499"/>
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                           x3="8.46092"
                           xFract="0.78052787"
                           y3="0.67247"
                           yFract="0.07496678"
                           z3="9.93357"
                           zFract="0.44282657"/>
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                           x3="12.04763"
                           xFract="0.93377844"
                           y3="4.15623"
                           yFract="0.46333543"
                           z3="10.29807"
                           zFract="0.44384484"/>
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                           x3="4.98798"
                           xFract="0.34669538"
                           y3="2.43945"
                           yFract="0.27194925"
                           z3="9.79103"
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.37">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <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"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.04069"
                           xFract="0.06884179"
                           y3="0.57186"
                           yFract="0.0637508"
                           z3="5.37647"
                           zFract="0.24954037"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35656"
                           xFract="0.07086151"
                           y3="2.82606"
                           yFract="0.31504843"
                           z3="5.53553"
                           zFract="0.24947826"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64664"
                           xFract="0.32082858"
                           y3="0.57035"
                           yFract="0.06358247"
                           z3="5.52949"
                           zFract="0.24923822"/>
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                           id="a12"
                           x3="4.89861"
                           xFract="0.31572019"
                           y3="2.84168"
                           yFract="0.31678974"
                           z3="5.69578"
                           zFract="0.24967278"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21535"
                           xFract="0.14299265"
                           y3="1.28132"
                           yFract="0.14284122"
                           z3="7.47954"
                           zFract="0.34412488"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50029"
                           xFract="0.14465915"
                           y3="3.48804"
                           yFract="0.38884578"
                           z3="7.79717"
                           zFract="0.35170783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80027"
                           xFract="0.39538939"
                           y3="1.23582"
                           yFract="0.13776889"
                           z3="7.67439"
                           zFract="0.34592915"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10156"
                           xFract="0.3954672"
                           y3="3.49961"
                           yFract="0.3901356"
                           z3="7.83975"
                           zFract="0.34619014"/>
                     <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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                           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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                           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="3.62673"
                           xFract="0.06887904"
                           y3="5.07278"
                           yFract="0.56551218"
                           z3="5.69104"
                           zFract="0.24939313"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93102"
                           xFract="0.06881314"
                           y3="7.34438"
                           yFract="0.81874955"
                           z3="5.86854"
                           zFract="0.25020482"/>
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                           x3="6.2213"
                           xFract="0.31943482"
                           y3="5.07723"
                           yFract="0.56600827"
                           z3="5.84097"
                           zFract="0.24896817"/>
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                           x3="7.50038"
                           xFract="0.3188023"
                           y3="7.31515"
                           yFract="0.815491"
                           z3="6.06744"
                           zFract="0.25221777"/>
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                           x3="4.79659"
                           xFract="0.14557625"
                           y3="5.72803"
                           yFract="0.63855928"
                           z3="7.80579"
                           zFract="0.34463274"/>
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                           x3="6.06832"
                           xFract="0.14586141"
                           y3="7.93663"
                           yFract="0.88477343"
                           z3="8.13741"
                           zFract="0.35291029"/>
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                           x3="7.36411"
                           xFract="0.39392096"
                           y3="5.72521"
                           yFract="0.63824491"
                           z3="8.05682"
                           zFract="0.3490648"/>
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                           id="a32"
                           x3="8.67873"
                           xFract="0.39559773"
                           y3="7.98341"
                           yFract="0.88998845"
                           z3="8.2876"
                           zFract="0.35238119"/>
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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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                           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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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04139"
                           xFract="0.06873675"
                           y3="0.57497"
                           yFract="0.0640975"
                           z3="5.37315"
                           zFract="0.24937661"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35142"
                           xFract="0.07016919"
                           y3="2.82958"
                           yFract="0.31544084"
                           z3="5.52901"
                           zFract="0.2491798"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64991"
                           xFract="0.32098585"
                           y3="0.57321"
                           yFract="0.0639013"
                           z3="5.52558"
                           zFract="0.24903965"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90163"
                           xFract="0.31594826"
                           y3="2.84283"
                           yFract="0.31691794"
                           z3="5.6910"
                           zFract="0.24943677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21006"
                           xFract="0.14263844"
                           y3="1.27849"
                           yFract="0.14252573"
                           z3="7.48292"
                           zFract="0.34430424"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50105"
                           xFract="0.14460767"
                           y3="3.49029"
                           yFract="0.38909661"
                           z3="7.79704"
                           zFract="0.35169575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80145"
                           xFract="0.39548458"
                           y3="1.23616"
                           yFract="0.13780679"
                           z3="7.67922"
                           zFract="0.34615291"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10035"
                           xFract="0.39546297"
                           y3="3.49758"
                           yFract="0.3899093"
                           z3="7.83761"
                           zFract="0.34609612"/>
                     <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="3.62763"
                           xFract="0.06905988"
                           y3="5.07109"
                           yFract="0.56532378"
                           z3="5.68695"
                           zFract="0.24920051"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93255"
                           xFract="0.06922759"
                           y3="7.33958"
                           yFract="0.81821445"
                           z3="5.86881"
                           zFract="0.25022115"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2221"
                           xFract="0.31951715"
                           y3="5.07714"
                           yFract="0.56599823"
                           z3="5.83491"
                           zFract="0.24868029"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50183"
                           xFract="0.31884751"
                           y3="7.31686"
                           yFract="0.81568163"
                           z3="6.06378"
                           zFract="0.25203816"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79548"
                           xFract="0.14544118"
                           y3="5.72853"
                           yFract="0.63861502"
                           z3="7.80114"
                           zFract="0.34441586"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06695"
                           xFract="0.14548742"
                           y3="7.94098"
                           yFract="0.88525837"
                           z3="8.1354"
                           zFract="0.35281221"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36787"
                           xFract="0.39427609"
                           y3="5.72536"
                           yFract="0.63826163"
                           z3="8.04532"
                           zFract="0.34851148"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67811"
                           xFract="0.39545339"
                           y3="7.98493"
                           yFract="0.8901579"
                           z3="8.29856"
                           zFract="0.3528972"/>
                     <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="6.22253"
                           xFract="0.56868628"
                           y3="0.59087"
                           yFract="0.06587003"
                           z3="5.66712"
                           zFract="0.24826038"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51327"
                           xFract="0.56895431"
                           y3="2.83287"
                           yFract="0.3158076"
                           z3="5.8228"
                           zFract="0.2481318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81141"
                           xFract="0.82001257"
                           y3="0.57154"
                           yFract="0.06371513"
                           z3="5.83511"
                           zFract="0.24874308"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10155"
                           xFract="0.81941684"
                           y3="2.82805"
                           yFract="0.31527027"
                           z3="6.00461"
                           zFract="0.2492436"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37613"
                           xFract="0.64335137"
                           y3="1.25441"
                           yFract="0.1398413"
                           z3="7.81533"
                           zFract="0.34511069"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68071"
                           xFract="0.64625111"
                           y3="3.47311"
                           yFract="0.38718139"
                           z3="7.99331"
                           zFract="0.34603252"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98102"
                           xFract="0.89563719"
                           y3="1.24567"
                           yFract="0.13886696"
                           z3="8.0202"
                           zFract="0.34726839"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2318"
                           xFract="0.89282826"
                           y3="3.47352"
                           yFract="0.3872271"
                           z3="8.13724"
                           zFract="0.34545688"/>
                     <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="8.81626"
                           xFract="0.56945355"
                           y3="5.09203"
                           yFract="0.56765817"
                           z3="6.01674"
                           zFract="0.24974315"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07205"
                           xFract="0.56730939"
                           y3="7.31663"
                           yFract="0.81565599"
                           z3="6.19192"
                           zFract="0.25066389"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37353"
                           xFract="0.81645484"
                           y3="5.09556"
                           yFract="0.56805169"
                           z3="6.16903"
                           zFract="0.24953863"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69694"
                           xFract="0.82154905"
                           y3="7.30752"
                           yFract="0.81464041"
                           z3="6.34132"
                           zFract="0.2501491"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94398"
                           xFract="0.64248214"
                           y3="5.73999"
                           yFract="0.63989258"
                           z3="8.28917"
                           zFract="0.35255108"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29943"
                           xFract="0.64871823"
                           y3="7.98716"
                           yFract="0.8904065"
                           z3="8.28559"
                           zFract="0.3447181"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5480"
                           xFract="0.89442397"
                           y3="5.73593"
                           yFract="0.63943997"
                           z3="8.36883"
                           zFract="0.34879987"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84849"
                           xFract="0.89695389"
                           y3="7.95417"
                           yFract="0.88672878"
                           z3="8.58886"
                           zFract="0.35171691"/>
                     <atom elementType="Br"
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                           x3="4.69727"
                           xFract="0.10137298"
                           y3="6.35115"
                           yFract="0.70802453"
                           z3="10.07589"
                           zFract="0.45091294"/>
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                           id="a66"
                           x3="1.91878"
                           xFract="0.17992153"
                           y3="0.10006"
                           yFract="0.01115466"
                           z3="9.55668"
                           zFract="0.44488977"/>
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                           id="a67"
                           x3="8.17748"
                           xFract="0.53458324"
                           y3="4.60803"
                           yFract="0.51370197"
                           z3="10.10334"
                           zFract="0.44507621"/>
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                           id="a68"
                           x3="10.30613"
                           xFract="0.58182686"
                           y3="7.46267"
                           yFract="0.83193649"
                           z3="10.37885"
                           zFract="0.44715658"/>
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                           x3="8.47755"
                           xFract="0.77959485"
                           y3="0.71822"
                           yFract="0.08006698"
                           z3="9.94165"
                           zFract="0.44308315"/>
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                           x3="12.04211"
                           xFract="0.93332759"
                           y3="4.15474"
                           yFract="0.46316932"
                           z3="10.30704"
                           zFract="0.44428619"/>
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                           xFract="0.34580124"
                           y3="2.46006"
                           yFract="0.27424684"
                           z3="9.79486"
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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 a69" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a47 a69" order="S"/>
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                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <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"/>
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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 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 a68" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
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               <molecule id="calculation.position.39">
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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"
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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="1.04186"
                           xFract="0.06866557"
                           y3="0.57707"
                           yFract="0.06433161"
                           z3="5.37091"
                           zFract="0.24926614"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34796"
                           xFract="0.06970367"
                           y3="2.83194"
                           yFract="0.31570393"
                           z3="5.52463"
                           zFract="0.24897932"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65211"
                           xFract="0.3210919"
                           y3="0.57513"
                           yFract="0.06411534"
                           z3="5.52295"
                           zFract="0.24890609"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90366"
                           xFract="0.31610173"
                           y3="2.8436"
                           yFract="0.31700378"
                           z3="5.68779"
                           zFract="0.24927827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20649"
                           xFract="0.14239886"
                           y3="1.27659"
                           yFract="0.14231392"
                           z3="7.48519"
                           zFract="0.34442474"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50156"
                           xFract="0.14457256"
                           y3="3.49181"
                           yFract="0.38926606"
                           z3="7.79695"
                           zFract="0.3516875"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80224"
                           xFract="0.39554817"
                           y3="1.23639"
                           yFract="0.13783243"
                           z3="7.68247"
                           zFract="0.34630348"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09953"
                           xFract="0.39545923"
                           y3="3.49622"
                           yFract="0.38975769"
                           z3="7.83616"
                           zFract="0.34603239"/>
                     <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="3.62824"
                           xFract="0.06918215"
                           y3="5.06995"
                           yFract="0.56519669"
                           z3="5.6842"
                           zFract="0.249071"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93359"
                           xFract="0.06950804"
                           y3="7.33634"
                           yFract="0.81785326"
                           z3="5.86899"
                           zFract="0.25023204"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22263"
                           xFract="0.31957227"
                           y3="5.07707"
                           yFract="0.56599043"
                           z3="5.83084"
                           zFract="0.24848698"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5028"
                           xFract="0.31887741"
                           y3="7.31801"
                           yFract="0.81580983"
                           z3="6.06132"
                           zFract="0.25191745"/>
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                           id="a29"
                           x3="4.79472"
                           xFract="0.14534884"
                           y3="5.72887"
                           yFract="0.63865292"
                           z3="7.7980"
                           zFract="0.34426944"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06602"
                           xFract="0.14523537"
                           y3="7.9439"
                           yFract="0.88558389"
                           z3="8.13406"
                           zFract="0.35274684"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37039"
                           xFract="0.39451469"
                           y3="5.72545"
                           yFract="0.63827166"
                           z3="8.03758"
                           zFract="0.34813912"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67769"
                           xFract="0.39535615"
                           y3="7.98595"
                           yFract="0.89027161"
                           z3="8.30594"
                           zFract="0.35324467"/>
                     <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"/>
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           z3="3.48969"
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                           yFract="0.49343384"
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                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.06479871"
                           z3="5.36643"
                           zFract="0.2490452"/>
                     <atom elementType="Cu"
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                           y3="2.83667"
                           yFract="0.31623123"
                           z3="5.51585"
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                           z3="5.51769"
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                           z3="5.68136"
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                           z3="7.48974"
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                           z3="7.79678"
                           zFract="0.35167146"/>
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                           z3="7.68897"
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                           z3="7.83327"
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
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                           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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                           y3="5.06768"
                           yFract="0.56494364"
                           z3="5.6787"
                           zFract="0.24881194"/>
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                           xFract="0.0700659"
                           y3="7.32988"
                           yFract="0.8171331"
                           z3="5.86936"
                           zFract="0.25025434"/>
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                           xFract="0.31968292"
                           y3="5.07694"
                           yFract="0.56597594"
                           z3="5.82268"
                           zFract="0.24809937"/>
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                           xFract="0.31893874"
                           y3="7.3203"
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                           z3="6.05639"
                           zFract="0.25167555"/>
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                           xFract="0.14516719"
                           y3="5.72953"
                           yFract="0.6387265"
                           z3="7.79173"
                           zFract="0.34397704"/>
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                           y3="7.94975"
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                           y3="5.72565"
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                           z3="8.0221"
                           zFract="0.34739431"/>
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                           xFract="0.39516167"
                           y3="7.98799"
                           yFract="0.89049903"
                           z3="8.32068"
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                           yFract="0.16843362"
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                           xFract="0.66843391"
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                           y3="1.51089"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           zFract="0.15000404"/>
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                           z3="4.1228"
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                           zFract="0.24816352"/>
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                           xFract="0.81964677"
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                           zFract="0.24910762"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.41">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <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="1.04234"
                           xFract="0.06859258"
                           y3="0.57922"
                           yFract="0.06457129"
                           z3="5.36861"
                           zFract="0.24915272"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34442"
                           xFract="0.06922654"
                           y3="2.83437"
                           yFract="0.31597482"
                           z3="5.52013"
                           zFract="0.24877331"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65437"
                           xFract="0.32120041"
                           y3="0.57711"
                           yFract="0.06433607"
                           z3="5.52025"
                           zFract="0.24876896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90575"
                           xFract="0.31625989"
                           y3="2.84439"
                           yFract="0.31709185"
                           z3="5.68449"
                           zFract="0.24911533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20284"
                           xFract="0.14215432"
                           y3="1.27464"
                           yFract="0.14209653"
                           z3="7.48753"
                           zFract="0.34454886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50208"
                           xFract="0.1445362"
                           y3="3.49337"
                           yFract="0.38943997"
                           z3="7.79686"
                           zFract="0.35167915"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80306"
                           xFract="0.39561411"
                           y3="1.23663"
                           yFract="0.13785919"
                           z3="7.6858"
                           zFract="0.34645773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0987"
                           xFract="0.39545674"
                           y3="3.49482"
                           yFract="0.38960162"
                           z3="7.83468"
                           zFract="0.34596735"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62886"
                           xFract="0.0693065"
                           y3="5.06879"
                           yFract="0.56506738"
                           z3="5.68138"
                           zFract="0.24893818"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93465"
                           xFract="0.06979431"
                           y3="7.33303"
                           yFract="0.81748426"
                           z3="5.86918"
                           zFract="0.25024347"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22318"
                           xFract="0.31962932"
                           y3="5.0770"
                           yFract="0.56598263"
                           z3="5.82665"
                           zFract="0.24828795"/>
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                           id="a28"
                           x3="7.5038"
                           xFract="0.3189091"
                           y3="7.31918"
                           yFract="0.81594026"
                           z3="6.05879"
                           zFract="0.25179332"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79395"
                           xFract="0.14525552"
                           y3="5.72921"
                           yFract="0.63869083"
                           z3="7.79478"
                           zFract="0.34411927"/>
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                           x3="6.06507"
                           xFract="0.14497695"
                           y3="7.9469"
                           yFract="0.88591833"
                           z3="8.13267"
                           zFract="0.35267903"/>
                     <atom elementType="Cu"
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                           x3="7.37299"
                           xFract="0.39476046"
                           y3="5.72555"
                           yFract="0.63828281"
                           z3="8.02964"
                           zFract="0.34775709"/>
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                           x3="8.67726"
                           xFract="0.39525683"
                           y3="7.98699"
                           yFract="0.89038755"
                           z3="8.3135"
                           zFract="0.35360063"/>
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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"
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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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                           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"/>
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                           id="a41"
                           x3="6.22241"
                           xFract="0.5688335"
                           y3="0.58801"
                           yFract="0.0655512"
                           z3="5.66812"
                           zFract="0.24831266"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51725"
                           xFract="0.56933126"
                           y3="2.83301"
                           yFract="0.31582321"
                           z3="5.82351"
                           zFract="0.24815356"/>
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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"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.43">
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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"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04004"
                           xFract="0.06792489"
                           y3="0.58724"
                           yFract="0.06546536"
                           z3="5.36429"
                           zFract="0.24894227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33816"
                           xFract="0.06823159"
                           y3="2.84139"
                           yFract="0.31675741"
                           z3="5.51349"
                           zFract="0.24846657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65795"
                           xFract="0.32096728"
                           y3="0.58754"
                           yFract="0.0654988"
                           z3="5.52292"
                           zFract="0.2488671"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91304"
                           xFract="0.31671357"
                           y3="2.84891"
                           yFract="0.31759574"
                           z3="5.68034"
                           zFract="0.24889107"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19906"
                           xFract="0.14179282"
                           y3="1.27457"
                           yFract="0.14208873"
                           z3="7.49049"
                           zFract="0.34469945"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50097"
                           xFract="0.14454885"
                           y3="3.49121"
                           yFract="0.38919917"
                           z3="7.79382"
                           zFract="0.35154262"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80458"
                           xFract="0.39560666"
                           y3="1.23941"
                           yFract="0.1381691"
                           z3="7.69228"
                           zFract="0.34675423"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09318"
                           xFract="0.39481875"
                           y3="3.4967"
                           yFract="0.3898112"
                           z3="7.83389"
                           zFract="0.34594289"/>
                     <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"/>
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                           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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                           id="a25"
                           x3="3.62296"
                           xFract="0.06909491"
                           y3="5.06233"
                           yFract="0.56434722"
                           z3="5.67634"
                           zFract="0.24872836"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93553"
                           xFract="0.06988438"
                           y3="7.33294"
                           yFract="0.81747423"
                           z3="5.86751"
                           zFract="0.25016234"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22876"
                           xFract="0.32040527"
                           y3="5.07274"
                           yFract="0.56550772"
                           z3="5.82158"
                           zFract="0.24803992"/>
                     <atom elementType="Cu"
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                           x3="7.51159"
                           xFract="0.31920066"
                           y3="7.32749"
                           yFract="0.81686666"
                           z3="6.05314"
                           zFract="0.25149057"/>
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                           x3="4.79651"
                           xFract="0.14562182"
                           y3="5.72707"
                           yFract="0.63845226"
                           z3="7.78733"
                           zFract="0.34376419"/>
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                           x3="6.07086"
                           xFract="0.14497688"
                           y3="7.95698"
                           yFract="0.88704204"
                           z3="8.12734"
                           zFract="0.35239418"/>
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                           x3="7.37415"
                           xFract="0.39444834"
                           y3="5.73319"
                           yFract="0.63913452"
                           z3="7.99983"
                           zFract="0.34633545"/>
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                           id="a32"
                           x3="8.67455"
                           xFract="0.39469223"
                           y3="7.99244"
                           yFract="0.89099511"
                           z3="8.33738"
                           zFract="0.35472528"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.22545"
                           xFract="0.5689952"
                           y3="0.59039"
                           yFract="0.06581652"
                           z3="5.6700"
                           zFract="0.24838855"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52187"
                           xFract="0.56961014"
                           y3="2.83603"
                           yFract="0.31615988"
                           z3="5.82614"
                           zFract="0.24825919"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81081"
                           xFract="0.81992015"
                           y3="0.57216"
                           yFract="0.06378425"
                           z3="5.84198"
                           zFract="0.2490677"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10059"
                           xFract="0.81904195"
                           y3="2.83313"
                           yFract="0.31583659"
                           z3="6.00361"
                           zFract="0.24919074"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37975"
                           xFract="0.64373351"
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                           yFract="0.13977664"
                           z3="7.82574"
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                     <bond atomRefs2="a50 a51" order="S"/>
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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 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 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 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
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               <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>
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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="1.03784"
                           xFract="0.06728464"
                           y3="0.59494"
                           yFract="0.06632375"
                           z3="5.36014"
                           zFract="0.24874009"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33216"
                           xFract="0.06727788"
                           y3="2.84812"
                           yFract="0.31750767"
                           z3="5.50712"
                           zFract="0.2481723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66138"
                           xFract="0.32074241"
                           y3="0.59756"
                           yFract="0.06661583"
                           z3="5.52549"
                           zFract="0.24896164"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92004"
                           xFract="0.31714977"
                           y3="2.85324"
                           yFract="0.31807845"
                           z3="5.67636"
                           zFract="0.24867599"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19543"
                           xFract="0.14144581"
                           y3="1.2745"
                           yFract="0.14208093"
                           z3="7.49334"
                           zFract="0.34484442"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49991"
                           xFract="0.14456133"
                           y3="3.48914"
                           yFract="0.38896841"
                           z3="7.7909"
                           zFract="0.35141146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80605"
                           xFract="0.39560105"
                           y3="1.24207"
                           yFract="0.13846564"
                           z3="7.69851"
                           zFract="0.34703928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08789"
                           xFract="0.39420688"
                           y3="3.49851"
                           yFract="0.39001298"
                           z3="7.83313"
                           zFract="0.34591929"/>
                     <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="3.6173"
                           xFract="0.06889208"
                           y3="5.05613"
                           yFract="0.56365604"
                           z3="5.67149"
                           zFract="0.24852637"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93639"
                           xFract="0.06997195"
                           y3="7.33286"
                           yFract="0.81746531"
                           z3="5.86591"
                           zFract="0.25008456"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23412"
                           xFract="0.32115052"
                           y3="5.06865"
                           yFract="0.56505177"
                           z3="5.8167"
                           zFract="0.24780119"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51906"
                           xFract="0.3194796"
                           y3="7.33547"
                           yFract="0.81775627"
                           z3="6.04771"
                           zFract="0.25119967"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79895"
                           xFract="0.14597208"
                           y3="5.72501"
                           yFract="0.63822261"
                           z3="7.78017"
                           zFract="0.343423"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07642"
                           xFract="0.1449768"
                           y3="7.96666"
                           yFract="0.88812117"
                           z3="8.12222"
                           zFract="0.35212056"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37527"
                           xFract="0.394149"
                           y3="5.74053"
                           yFract="0.63995278"
                           z3="7.97122"
                           zFract="0.34497101"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67195"
                           xFract="0.39415047"
                           y3="7.99767"
                           yFract="0.89157815"
                           z3="8.36029"
                           zFract="0.35580424"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <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="6.22837"
                           xFract="0.56915029"
                           y3="0.59268"
                           yFract="0.06607181"
                           z3="5.67181"
                           zFract="0.24846164"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52631"
                           xFract="0.56987829"
                           y3="2.83893"
                           yFract="0.31648317"
                           z3="5.82867"
                           zFract="0.24836082"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81198"
                           xFract="0.82006712"
                           y3="0.57155"
                           yFract="0.06371624"
                           z3="5.84838"
                           zFract="0.2493671"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09827"
                           xFract="0.81871273"
                           y3="2.83502"
                           yFract="0.31604729"
                           z3="6.00433"
                           zFract="0.24922823"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3821"
                           xFract="0.64401509"
                           y3="1.25285"
                           yFract="0.13966739"
                           z3="7.83394"
                           zFract="0.34597353"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66969"
                           xFract="0.64446785"
                           y3="3.48604"
                           yFract="0.38862282"
                           z3="8.02562"
                           zFract="0.34756613"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98892"
                           xFract="0.89583997"
                           y3="1.25577"
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
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               <molecule id="calculation.position.47">
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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"
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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="1.03676"
                           xFract="0.06703308"
                           y3="0.59759"
                           yFract="0.06661918"
                           z3="5.36579"
                           zFract="0.24900518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33787"
                           xFract="0.06812582"
                           y3="2.84279"
                           yFract="0.31691348"
                           z3="5.52433"
                           zFract="0.24897617"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65931"
                           xFract="0.32008807"
                           y3="0.60574"
                           yFract="0.06752774"
                           z3="5.54561"
                           zFract="0.2499026"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9156"
                           xFract="0.31681887"
                           y3="2.85147"
                           yFract="0.31788113"
                           z3="5.68559"
                           zFract="0.24912695"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20373"
                           xFract="0.14171225"
                           y3="1.28415"
                           yFract="0.1431567"
                           z3="7.49365"
                           zFract="0.34481897"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49513"
                           xFract="0.14457685"
                           y3="3.48054"
                           yFract="0.38800969"
                           z3="7.78028"
                           zFract="0.35093889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80687"
                           xFract="0.39511056"
                           y3="1.25233"
                           yFract="0.13960942"
                           z3="7.70209"
                           zFract="0.34718858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09019"
                           xFract="0.39382726"
                           y3="3.50935"
                           yFract="0.39122142"
                           z3="7.83369"
                           zFract="0.34592096"/>
                     <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="3.61194"
                           xFract="0.06817905"
                           y3="5.05964"
                           yFract="0.56404734"
                           z3="5.67845"
                           zFract="0.24886414"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94049"
                           xFract="0.06970801"
                           y3="7.34475"
                           yFract="0.8187908"
                           z3="5.86429"
                           zFract="0.24997649"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23238"
                           xFract="0.32077852"
                           y3="5.07232"
                           yFract="0.5654609"
                           z3="5.81815"
                           zFract="0.24786845"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.31882845"
                           y3="7.35207"
                           yFract="0.81960683"
                           z3="6.04185"
                           zFract="0.25088757"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80999"
                           xFract="0.14747129"
                           y3="5.71723"
                           yFract="0.6373553"
                           z3="7.76326"
                           zFract="0.34260684"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08605"
                           xFract="0.14544288"
                           y3="7.97503"
                           yFract="0.88905425"
                           z3="8.10935"
                           zFract="0.35147198"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37132"
                           xFract="0.39280982"
                           y3="5.75777"
                           yFract="0.64187469"
                           z3="7.94974"
                           zFract="0.34394084"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6728"
                           xFract="0.39395165"
                           y3="8.00273"
                           yFract="0.89214224"
                           z3="8.37213"
                           zFract="0.35635159"/>
                     <atom elementType="Cu"
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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"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <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"/>
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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"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23328"
                           xFract="0.56956105"
                           y3="0.59383"
                           yFract="0.06620001"
                           z3="5.68612"
                           zFract="0.24912026"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52581"
                           xFract="0.57008485"
                           y3="2.83434"
                           yFract="0.31597148"
                           z3="5.83681"
                           zFract="0.24875373"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8135"
                           xFract="0.82059943"
                           y3="0.56461"
                           yFract="0.06294257"
                           z3="5.85959"
                           zFract="0.24990285"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09446"
                           xFract="0.81833722"
                           y3="2.83515"
                           yFract="0.31606178"
                           z3="6.01423"
                           zFract="0.24970578"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37915"
                           xFract="0.64404701"
                           y3="1.24714"
                           yFract="0.13903084"
                           z3="7.8442"
                           zFract="0.34647533"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67157"
                           xFract="0.64452408"
                           y3="3.4883"
                           yFract="0.38887477"
                           z3="8.03946"
                           zFract="0.34820948"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99574"
                           xFract="0.89573456"
                           y3="1.26954"
                           yFract="0.14152799"
                           z3="8.00857"
                           zFract="0.3466377"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23876"
                           xFract="0.89212832"
                           y3="3.49824"
                           yFract="0.38998288"
                           z3="8.14156"
                           zFract="0.3455992"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
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                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
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                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <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"/>
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                     <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"/>
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                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03902"
                           xFract="0.06724544"
                           y3="0.5977"
                           yFract="0.06663144"
                           z3="5.36871"
                           zFract="0.24913615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34249"
                           xFract="0.06879453"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.53119"
                           zFract="0.24929297"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65912"
                           xFract="0.32019354"
                           y3="0.60351"
                           yFract="0.06727914"
                           z3="5.55198"
                           zFract="0.25020722"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91131"
                           xFract="0.31649025"
                           y3="2.84992"
                           yFract="0.31770833"
                           z3="5.6904"
                           zFract="0.2493687"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20745"
                           xFract="0.14198022"
                           y3="1.2858"
                           yFract="0.14334065"
                           z3="7.50361"
                           zFract="0.34527509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4948"
                           xFract="0.14454606"
                           y3="3.48052"
                           yFract="0.38800746"
                           z3="7.7774"
                           zFract="0.35080408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80829"
                           xFract="0.39491519"
                           y3="1.25832"
                           yFract="0.14027718"
                           z3="7.70672"
                           zFract="0.34739278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09704"
                           xFract="0.39415789"
                           y3="3.51532"
                           yFract="0.39188695"
                           z3="7.83483"
                           zFract="0.34594497"/>
                     <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="3.61155"
                           xFract="0.06781149"
                           y3="5.06558"
                           yFract="0.56470953"
                           z3="5.6816"
                           zFract="0.24900386"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94232"
                           xFract="0.06955505"
                           y3="7.35069"
                           yFract="0.81945299"
                           z3="5.86407"
                           zFract="0.24995091"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22962"
                           xFract="0.32025073"
                           y3="5.07702"
                           yFract="0.56598486"
                           z3="5.81581"
                           zFract="0.24775823"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51954"
                           xFract="0.3182821"
                           y3="7.35787"
                           yFract="0.82025342"
                           z3="6.03748"
                           zFract="0.25067853"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81303"
                           xFract="0.14772961"
                           y3="5.71787"
                           yFract="0.63742665"
                           z3="7.76624"
                           zFract="0.34273751"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08616"
                           xFract="0.14521751"
                           y3="7.97928"
                           yFract="0.88952804"
                           z3="8.10298"
                           zFract="0.35116422"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37219"
                           xFract="0.39245911"
                           y3="5.7656"
                           yFract="0.64274757"
                           z3="7.95005"
                           zFract="0.34393987"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67869"
                           xFract="0.39453822"
                           y3="8.00242"
                           yFract="0.89210768"
                           z3="8.3649"
                           zFract="0.35599422"/>
                     <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="6.2342"
                           xFract="0.56968442"
                           y3="0.59321"
                           yFract="0.0661309"
                           z3="5.69123"
                           zFract="0.24935958"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52303"
                           xFract="0.5699705"
                           y3="2.83156"
                           yFract="0.31566157"
                           z3="5.84046"
                           zFract="0.24893849"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81179"
                           xFract="0.82066459"
                           y3="0.56046"
                           yFract="0.06247993"
                           z3="5.86254"
                           zFract="0.2500538"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0949"
                           xFract="0.81821704"
                           y3="2.83808"
                           yFract="0.31638841"
                           z3="6.0143"
                           zFract="0.24970292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38004"
                           xFract="0.64425854"
                           y3="1.24488"
                           yFract="0.1387789"
                           z3="7.85511"
                           zFract="0.34699094"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67227"
                           xFract="0.64440405"
                           y3="3.49168"
                           yFract="0.38925157"
                           z3="8.04647"
                           zFract="0.34853234"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99631"
                           xFract="0.89557198"
                           y3="1.27346"
                           yFract="0.14196499"
                           z3="8.00631"
                           zFract="0.34652295"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23664"
                           xFract="0.8917257"
                           y3="3.5018"
                           yFract="0.39037974"
                           z3="8.13424"
                           zFract="0.34525423"/>
                     <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"
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                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
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                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" 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"/>
                     <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 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <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="1.04612"
                           xFract="0.06799506"
                           y3="0.59656"
                           yFract="0.06650435"
                           z3="5.37399"
                           zFract="0.24936651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35259"
                           xFract="0.07024674"
                           y3="2.83022"
                           yFract="0.31551218"
                           z3="5.54137"
                           zFract="0.24975812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65971"
                           xFract="0.32085753"
                           y3="0.59258"
                           yFract="0.06606066"
                           z3="5.55914"
                           zFract="0.25056136"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90147"
                           xFract="0.31573177"
                           y3="2.84645"
                           yFract="0.3173215"
                           z3="5.6991"
                           zFract="0.24981309"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21352"
                           xFract="0.1426014"
                           y3="1.28518"
                           yFract="0.14327153"
                           z3="7.53207"
                           zFract="0.34660048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49649"
                           xFract="0.14444842"
                           y3="3.48522"
                           yFract="0.38853141"
                           z3="7.77498"
                           zFract="0.35067726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81194"
                           xFract="0.39462886"
                           y3="1.26983"
                           yFract="0.14156031"
                           z3="7.71807"
                           zFract="0.34789817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11545"
                           xFract="0.39531664"
                           y3="3.5265"
                           yFract="0.39313329"
                           z3="7.83781"
                           zFract="0.34601368"/>
                     <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="3.6134"
                           xFract="0.06715014"
                           y3="5.08071"
                           yFract="0.56639622"
                           z3="5.68681"
                           zFract="0.24921891"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94531"
                           xFract="0.06926267"
                           y3="7.36116"
                           yFract="0.82062018"
                           z3="5.86436"
                           zFract="0.24993847"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22264"
                           xFract="0.31893685"
                           y3="5.08853"
                           yFract="0.56726799"
                           z3="5.80825"
                           zFract="0.2474027"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51135"
                           xFract="0.3170756"
                           y3="7.36534"
                           yFract="0.82108617"
                           z3="6.02815"
                           zFract="0.25024978"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81564"
                           xFract="0.14764038"
                           y3="5.72402"
                           yFract="0.63811225"
                           z3="7.78418"
                           zFract="0.34356557"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08117"
                           xFract="0.14431534"
                           y3="7.98684"
                           yFract="0.89037083"
                           z3="8.09179"
                           zFract="0.35063839"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37686"
                           xFract="0.39219141"
                           y3="5.77855"
                           yFract="0.64419124"
                           z3="7.96282"
                           zFract="0.34450687"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69515"
                           xFract="0.39633423"
                           y3="7.99873"
                           yFract="0.89169632"
                           z3="8.33754"
                           zFract="0.35466288"/>
                     <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="6.23412"
                           xFract="0.56981162"
                           y3="0.59078"
                           yFract="0.06586"
                           z3="5.69802"
                           zFract="0.24968401"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51529"
                           xFract="0.56952496"
                           y3="2.82611"
                           yFract="0.315054"
                           z3="5.84641"
                           zFract="0.24925046"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80603"
                           xFract="0.82055761"
                           y3="0.55236"
                           yFract="0.06157695"
                           z3="5.86481"
                           zFract="0.25019098"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09827"
                           xFract="0.81807912"
                           y3="2.84643"
                           yFract="0.31731927"
                           z3="6.0090"
                           zFract="0.24942936"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38422"
                           xFract="0.64484696"
                           y3="1.24156"
                           yFract="0.13840878"
                           z3="7.88082"
                           zFract="0.34819664"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67321"
                           xFract="0.64402345"
                           y3="3.50017"
                           yFract="0.39019803"
                           z3="8.05896"
                           zFract="0.34910434"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99418"
                           xFract="0.8951634"
                           y3="1.27711"
                           yFract="0.14237189"
                           z3="8.00726"
                           zFract="0.34656779"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22907"
                           xFract="0.89077293"
                           y3="3.50578"
                           yFract="0.39082343"
                           z3="8.11541"
                           zFract="0.3443816"/>
                     <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"/>
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                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
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                     <bond atomRefs2="a48 a70" 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"/>
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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"/>
                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <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="1.04396"
                           xFract="0.06750139"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.37373"
                           zFract="0.24935192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3495"
                           xFract="0.06980645"
                           y3="2.83277"
                           yFract="0.31579646"
                           z3="5.53365"
                           zFract="0.24939878"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65967"
                           xFract="0.32071039"
                           y3="0.59516"
                           yFract="0.06634828"
                           z3="5.5529"
                           zFract="0.25026296"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90753"
                           xFract="0.31613597"
                           y3="2.84972"
                           yFract="0.31768604"
                           z3="5.69436"
                           zFract="0.24956666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20967"
                           xFract="0.14215039"
                           y3="1.2866"
                           yFract="0.14342983"
                           z3="7.52628"
                           zFract="0.34633623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49786"
                           xFract="0.14425433"
                           y3="3.4911"
                           yFract="0.38918691"
                           z3="7.77976"
                           zFract="0.35088886"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81276"
                           xFract="0.39502354"
                           y3="1.26415"
                           yFract="0.14092711"
                           z3="7.7159"
                           zFract="0.34780298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11167"
                           xFract="0.3950401"
                           y3="3.5249"
                           yFract="0.39295493"
                           z3="7.83402"
                           zFract="0.34584857"/>
                     <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="3.61481"
                           xFract="0.06745025"
                           y3="5.07776"
                           yFract="0.56606735"
                           z3="5.68603"
                           zFract="0.24918299"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94171"
                           xFract="0.06932061"
                           y3="7.35385"
                           yFract="0.81980527"
                           z3="5.86495"
                           zFract="0.24998889"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22456"
                           xFract="0.31925294"
                           y3="5.08618"
                           yFract="0.56700601"
                           z3="5.81637"
                           zFract="0.24778394"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51343"
                           xFract="0.31786863"
                           y3="7.35468"
                           yFract="0.8198978"
                           z3="6.03114"
                           zFract="0.25040256"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81558"
                           xFract="0.14763681"
                           y3="5.72398"
                           yFract="0.63810779"
                           z3="7.78325"
                           zFract="0.34352196"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07778"
                           xFract="0.14406705"
                           y3="7.98541"
                           yFract="0.89021141"
                           z3="8.09395"
                           zFract="0.35075241"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3723"
                           xFract="0.39185724"
                           y3="5.77663"
                           yFract="0.6439772"
                           z3="7.95551"
                           zFract="0.34417857"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69443"
                           xFract="0.39626518"
                           y3="7.99872"
                           yFract="0.89169521"
                           z3="8.32865"
                           zFract="0.35424581"/>
                     <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="6.23383"
                           xFract="0.56955314"
                           y3="0.59493"
                           yFract="0.06632264"
                           z3="5.69516"
                           zFract="0.24954307"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51838"
                           xFract="0.56952545"
                           y3="2.83148"
                           yFract="0.31565265"
                           z3="5.84384"
                           zFract="0.2491114"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80667"
                           xFract="0.8202041"
                           y3="0.55984"
                           yFract="0.06241082"
                           z3="5.86217"
                           zFract="0.25005217"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09568"
                           xFract="0.81789317"
                           y3="2.84527"
                           yFract="0.31718995"
                           z3="6.00333"
                           zFract="0.24917143"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3837"
                           xFract="0.64450849"
                           y3="1.24675"
                           yFract="0.13898736"
                           z3="7.8751"
                           zFract="0.34791977"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6722"
                           xFract="0.64398191"
                           y3="3.49916"
                           yFract="0.39008544"
                           z3="8.05255"
                           zFract="0.34880671"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99603"
                           xFract="0.89556879"
                           y3="1.27303"
                           yFract="0.14191705"
                           z3="8.00509"
                           zFract="0.34646695"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23411"
                           xFract="0.89137618"
                           y3="3.50369"
                           yFract="0.39059044"
                           z3="8.12291"
                           zFract="0.34472417"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" 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"/>
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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 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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <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="1.04541"
                           xFract="0.06734002"
                           y3="0.60712"
                           yFract="0.06768158"
                           z3="5.37641"
                           zFract="0.24946503"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35153"
                           xFract="0.07010263"
                           y3="2.83097"
                           yFract="0.31559579"
                           z3="5.53025"
                           zFract="0.24923562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65995"
                           xFract="0.3209096"
                           y3="0.59206"
                           yFract="0.06600269"
                           z3="5.54955"
                           zFract="0.25010937"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90915"
                           xFract="0.31618594"
                           y3="2.85164"
                           yFract="0.31790008"
                           z3="5.69364"
                           zFract="0.24952483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20853"
                           xFract="0.14196633"
                           y3="1.28793"
                           yFract="0.1435781"
                           z3="7.53547"
                           zFract="0.3467706"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50042"
                           xFract="0.14396814"
                           y3="3.50071"
                           yFract="0.39025823"
                           z3="7.78406"
                           zFract="0.35106817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81578"
                           xFract="0.39532879"
                           y3="1.26391"
                           yFract="0.14090035"
                           z3="7.71972"
                           zFract="0.34797478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11758"
                           xFract="0.39536705"
                           y3="3.5293"
                           yFract="0.39344544"
                           z3="7.83121"
                           zFract="0.34569167"/>
                     <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="3.61752"
                           xFract="0.06743289"
                           y3="5.08279"
                           yFract="0.56662809"
                           z3="5.68803"
                           zFract="0.24926107"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93914"
                           xFract="0.06922489"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.86581"
                           zFract="0.25004144"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2229"
                           xFract="0.31888646"
                           y3="5.08989"
                           yFract="0.5674196"
                           z3="5.82171"
                           zFract="0.24803431"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51128"
                           xFract="0.31812837"
                           y3="7.34626"
                           yFract="0.81895914"
                           z3="6.02943"
                           zFract="0.2503422"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81697"
                           xFract="0.1475807"
                           y3="5.72741"
                           yFract="0.63849016"
                           z3="7.79225"
                           zFract="0.34393657"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07094"
                           xFract="0.14326315"
                           y3="7.98798"
                           yFract="0.89049791"
                           z3="8.0902"
                           zFract="0.35059104"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36954"
                           xFract="0.39131168"
                           y3="5.78165"
                           yFract="0.64453682"
                           z3="7.95405"
                           zFract="0.34410931"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70285"
                           xFract="0.39719571"
                           y3="7.99662"
                           yFract="0.8914611"
                           z3="8.30271"
                           zFract="0.35300196"/>
                     <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="6.23344"
                           xFract="0.56931886"
                           y3="0.59847"
                           yFract="0.06671728"
                           z3="5.69559"
                           zFract="0.24955856"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51769"
                           xFract="0.56927716"
                           y3="2.83475"
                           yFract="0.31601719"
                           z3="5.84415"
                           zFract="0.24912255"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80419"
                           xFract="0.81972614"
                           y3="0.56413"
                           yFract="0.06288906"
                           z3="5.86032"
                           zFract="0.24996493"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09452"
                           xFract="0.81759668"
                           y3="2.84859"
                           yFract="0.31756007"
                           z3="5.99364"
                           zFract="0.24871235"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38544"
                           xFract="0.64443957"
                           y3="1.25102"
                           yFract="0.13946338"
                           z3="7.88282"
                           zFract="0.34827162"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67155"
                           xFract="0.64372027"
                           y3="3.50274"
                           yFract="0.39048454"
                           z3="8.0520"
                           zFract="0.34877668"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99702"
                           xFract="0.89581776"
                           y3="1.27027"
                           yFract="0.14160937"
                           z3="8.00306"
                           zFract="0.34637299"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23582"
                           xFract="0.8915537"
                           y3="3.50347"
                           yFract="0.39056592"
                           z3="8.12119"
                           zFract="0.34463851"/>
                     <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="8.82647"
                           xFract="0.57054323"
                           y3="5.09018"
                           yFract="0.56745193"
                           z3="6.01454"
                           zFract="0.24961305"/>
                     <atom elementType="Cu"
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                     <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 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
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                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a39 a40" order="S"/>
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                     <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 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" 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 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" 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="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" 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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <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="1.04482"
                           xFract="0.0672269"
                           y3="0.60813"
                           yFract="0.06779417"
                           z3="5.3770"
                           zFract="0.24949286"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35358"
                           xFract="0.07012865"
                           y3="2.83407"
                           yFract="0.31594138"
                           z3="5.53141"
                           zFract="0.24927922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65822"
                           xFract="0.32049859"
                           y3="0.59645"
                           yFract="0.06649209"
                           z3="5.54631"
                           zFract="0.24995427"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91073"
                           xFract="0.31618041"
                           y3="2.85449"
                           yFract="0.3182178"
                           z3="5.69284"
                           zFract="0.24947779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21359"
                           xFract="0.14217835"
                           y3="1.29292"
                           yFract="0.14413438"
                           z3="7.53554"
                           zFract="0.34675096"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50562"
                           xFract="0.14417093"
                           y3="3.50611"
                           yFract="0.39086022"
                           z3="7.78875"
                           zFract="0.35126527"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81581"
                           xFract="0.39529393"
                           y3="1.26459"
                           yFract="0.14097616"
                           z3="7.72005"
                           zFract="0.34798911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11384"
                           xFract="0.39490057"
                           y3="3.53119"
                           yFract="0.39365613"
                           z3="7.83296"
                           zFract="0.34578182"/>
                     <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="3.61631"
                           xFract="0.06746697"
                           y3="5.08007"
                           yFract="0.56632487"
                           z3="5.69384"
                           zFract="0.24954304"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93734"
                           xFract="0.06907089"
                           y3="7.35074"
                           yFract="0.81945857"
                           z3="5.8629"
                           zFract="0.24991003"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22063"
                           xFract="0.31876421"
                           y3="5.08814"
                           yFract="0.56722451"
                           z3="5.82532"
                           zFract="0.24821399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50994"
                           xFract="0.31809546"
                           y3="7.34452"
                           yFract="0.81876516"
                           z3="6.02186"
                           zFract="0.24999205"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81219"
                           xFract="0.1464917"
                           y3="5.7387"
                           yFract="0.63974877"
                           z3="7.81323"
                           zFract="0.3449207"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06471"
                           xFract="0.14256986"
                           y3="7.98962"
                           yFract="0.89068074"
                           z3="8.09078"
                           zFract="0.35063362"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37321"
                           xFract="0.3919291"
                           y3="5.77692"
                           yFract="0.64400952"
                           z3="7.97722"
                           zFract="0.34519908"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6988"
                           xFract="0.39654767"
                           y3="8.00124"
                           yFract="0.89197613"
                           z3="8.27487"
                           zFract="0.35169329"/>
                     <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="6.23457"
                           xFract="0.56910434"
                           y3="0.6043"
                           yFract="0.06736721"
                           z3="5.69987"
                           zFract="0.24974736"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52092"
                           xFract="0.56917957"
                           y3="2.84213"
                           yFract="0.31683991"
                           z3="5.84076"
                           zFract="0.24894107"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80403"
                           xFract="0.81899266"
                           y3="0.57706"
                           yFract="0.0643305"
                           z3="5.85273"
                           zFract="0.24958593"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09295"
                           xFract="0.81720169"
                           y3="2.85297"
                           yFract="0.31804835"
                           z3="5.99306"
                           zFract="0.24868222"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38476"
                           xFract="0.64373412"
                           y3="1.26254"
                           yFract="0.14074763"
                           z3="7.8871"
                           zFract="0.34845614"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67268"
                           xFract="0.64334139"
                           y3="3.51153"
                           yFract="0.39146444"
                           z3="8.0590"
                           zFract="0.34908878"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99745"
                           xFract="0.89573493"
                           y3="1.27251"
                           yFract="0.14185908"
                           z3="7.99791"
                           zFract="0.34612519"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23834"
                           xFract="0.89205718"
                           y3="3.49879"
                           yFract="0.39004419"
                           z3="8.11359"
                           zFract="0.34428072"/>
                     <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="8.82648"
                           xFract="0.57072301"
                           y3="5.08696"
                           yFract="0.56709297"
                           z3="6.0180"
                           zFract="0.24978154"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07509"
                           xFract="0.56700907"
                           y3="7.32733"
                           yFract="0.81684882"
                           z3="6.19975"
                           zFract="0.25100643"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38132"
                           xFract="0.81593119"
                           y3="5.11855"
                           yFract="0.57061461"
                           z3="6.18086"
                           zFract="0.25003554"/>
                     <atom elementType="Cu"
                           id="a60"
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                           xFract="0.82063024"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <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 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 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 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" 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 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" 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="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" 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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <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="1.04376"
                           xFract="0.06730491"
                           y3="0.60488"
                           yFract="0.06743186"
                           z3="5.3750"
                           zFract="0.24940705"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35497"
                           xFract="0.07015528"
                           y3="2.83601"
                           yFract="0.31615765"
                           z3="5.53255"
                           zFract="0.24932572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65957"
                           xFract="0.32039142"
                           y3="0.60073"
                           yFract="0.06696922"
                           z3="5.54356"
                           zFract="0.24981356"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91071"
                           xFract="0.31619902"
                           y3="2.85412"
                           yFract="0.31817655"
                           z3="5.69319"
                           zFract="0.24949497"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21793"
                           xFract="0.14239852"
                           y3="1.29651"
                           yFract="0.14453459"
                           z3="7.52876"
                           zFract="0.34641277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50566"
                           xFract="0.14428086"
                           y3="3.5042"
                           yFract="0.3906473"
                           z3="7.79045"
                           zFract="0.3513485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81346"
                           xFract="0.3950962"
                           y3="1.26406"
                           yFract="0.14091708"
                           z3="7.71701"
                           zFract="0.34785344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10795"
                           xFract="0.39415852"
                           y3="3.5343"
                           yFract="0.39400284"
                           z3="7.83185"
                           zFract="0.34574129"/>
                     <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="3.61655"
                           xFract="0.06755126"
                           y3="5.07897"
                           yFract="0.56620224"
                           z3="5.70208"
                           zFract="0.2499327"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93815"
                           xFract="0.06913974"
                           y3="7.35091"
                           yFract="0.81947752"
                           z3="5.85929"
                           zFract="0.2497372"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21943"
                           xFract="0.31853604"
                           y3="5.09016"
                           yFract="0.5674497"
                           z3="5.8350"
                           zFract="0.24867049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50949"
                           xFract="0.31813693"
                           y3="7.34299"
                           yFract="0.8185946"
                           z3="6.0240"
                           zFract="0.25009681"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81301"
                           xFract="0.14655763"
                           y3="5.73894"
                           yFract="0.63977552"
                           z3="7.81138"
                           zFract="0.34483071"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06783"
                           xFract="0.14289755"
                           y3="7.98915"
                           yFract="0.89062834"
                           z3="8.09026"
                           zFract="0.35060089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3678"
                           xFract="0.39133395"
                           y3="5.77822"
                           yFract="0.64415445"
                           z3="7.97611"
                           zFract="0.34516018"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69197"
                           xFract="0.39563645"
                           y3="8.00576"
                           yFract="0.89248002"
                           z3="8.26541"
                           zFract="0.35125941"/>
                     <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="6.23522"
                           xFract="0.56898114"
                           y3="0.60765"
                           yFract="0.06774066"
                           z3="5.70023"
                           zFract="0.24975687"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52138"
                           xFract="0.56902079"
                           y3="2.84579"
                           yFract="0.31724792"
                           z3="5.84242"
                           zFract="0.24901189"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8042"
                           xFract="0.81877197"
                           y3="0.58133"
                           yFract="0.06480652"
                           z3="5.84936"
                           zFract="0.24941942"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09393"
                           xFract="0.81726255"
                           y3="2.85358"
                           yFract="0.31811635"
                           z3="5.99824"
                           zFract="0.24892261"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38706"
                           xFract="0.64379485"
                           y3="1.26545"
                           yFract="0.14107203"
                           z3="7.88559"
                           zFract="0.34837345"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67422"
                           xFract="0.64352634"
                           y3="3.51088"
                           yFract="0.39139198"
                           z3="8.06557"
                           zFract="0.3493952"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99453"
                           xFract="0.89530329"
                           y3="1.2752"
                           yFract="0.14215896"
                           z3="7.99572"
                           zFract="0.34602586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24296"
                           xFract="0.89246712"
                           y3="3.49945"
                           yFract="0.39011777"
                           z3="8.11552"
                           zFract="0.34435728"/>
                     <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="8.82448"
                           xFract="0.57068295"
                           y3="5.0842"
                           yFract="0.56678528"
                           z3="6.01766"
                           zFract="0.24977589"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07246"
                           xFract="0.56685535"
                           y3="7.32552"
                           yFract="0.81664705"
                           z3="6.19097"
                           zFract="0.25060307"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3831"
                           xFract="0.81623431"
                           y3="5.11619"
                           yFract="0.57035152"
                           z3="6.18309"
                           zFract="0.25013949"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69137"
                           xFract="0.82068521"
                           y3="7.31338"
                           yFract="0.81529368"
                           z3="6.34569"
                           zFract="0.25036143"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9581"
                           xFract="0.64252596"
                           y3="5.76378"
                           yFract="0.64254468"
                           z3="8.29622"
                           zFract="0.35280301"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27109"
                           xFract="0.64520854"
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                  <formula concise="Br7Cu64">
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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="0.49343384"
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                           yFract="0.31823786"
                           z3="5.69245"
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                           z3="7.79261"
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                           yFract="0.39392926"
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 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 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" 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 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" 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="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" 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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <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="1.04295"
                           xFract="0.06734323"
                           y3="0.60278"
                           yFract="0.06719776"
                           z3="5.37254"
                           zFract="0.24929691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35482"
                           xFract="0.07006637"
                           y3="2.83735"
                           yFract="0.31630703"
                           z3="5.52909"
                           zFract="0.24916078"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66242"
                           xFract="0.32055751"
                           y3="0.6027"
                           yFract="0.06718884"
                           z3="5.5354"
                           zFract="0.24941731"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91132"
                           xFract="0.31619913"
                           y3="2.85518"
                           yFract="0.31829472"
                           z3="5.69177"
                           zFract="0.24942449"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21736"
                           xFract="0.14226346"
                           y3="1.29795"
                           yFract="0.14469513"
                           z3="7.52018"
                           zFract="0.34600747"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50486"
                           xFract="0.14429293"
                           y3="3.50259"
                           yFract="0.39046781"
                           z3="7.79462"
                           zFract="0.35155011"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81402"
                           xFract="0.39508147"
                           y3="1.2653"
                           yFract="0.14105531"
                           z3="7.71561"
                           zFract="0.34778375"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10191"
                           xFract="0.39364519"
                           y3="3.53303"
                           yFract="0.39386126"
                           z3="7.83519"
                           zFract="0.34591832"/>
                     <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="3.61614"
                           xFract="0.06750107"
                           y3="5.07916"
                           yFract="0.56622342"
                           z3="5.70654"
                           zFract="0.25014385"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93905"
                           xFract="0.06916899"
                           y3="7.35195"
                           yFract="0.81959346"
                           z3="5.85425"
                           zFract="0.24949523"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21854"
                           xFract="0.31835283"
                           y3="5.09191"
                           yFract="0.56764479"
                           z3="5.83375"
                           zFract="0.2486112"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50996"
                           xFract="0.3181546"
                           y3="7.34349"
                           yFract="0.81865034"
                           z3="6.02342"
                           zFract="0.25006727"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80978"
                           xFract="0.14613879"
                           y3="5.74086"
                           yFract="0.63998957"
                           z3="7.81415"
                           zFract="0.34496742"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06906"
                           xFract="0.14296481"
                           y3="7.99008"
                           yFract="0.89073202"
                           z3="8.08665"
                           zFract="0.35042558"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36974"
                           xFract="0.39166753"
                           y3="5.77559"
                           yFract="0.64386126"
                           z3="7.97981"
                           zFract="0.34533343"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68809"
                           xFract="0.39514366"
                           y3="8.00788"
                           yFract="0.89271636"
                           z3="8.25334"
                           zFract="0.35069797"/>
                     <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="6.23723"
                           xFract="0.56915767"
                           y3="0.60797"
                           yFract="0.06777634"
                           z3="5.69889"
                           zFract="0.24968735"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5205"
                           xFract="0.56873471"
                           y3="2.84941"
                           yFract="0.31765148"
                           z3="5.84676"
                           zFract="0.24921302"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80369"
                           xFract="0.81874267"
                           y3="0.58097"
                           yFract="0.06476638"
                           z3="5.84853"
                           zFract="0.24938236"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09733"
                           xFract="0.81756955"
                           y3="2.85397"
                           yFract="0.31815983"
                           z3="6.00207"
                           zFract="0.24909273"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38692"
                           xFract="0.64395069"
                           y3="1.2624"
                           yFract="0.14073202"
                           z3="7.88064"
                           zFract="0.34814555"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6734"
                           xFract="0.64324106"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07721"
                           zFract="0.34994019"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99741"
                           xFract="0.89564444"
                           y3="1.27407"
                           yFract="0.14203299"
                           z3="7.9893"
                           zFract="0.34571674"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24507"
                           xFract="0.89253114"
                           y3="3.50197"
                           yFract="0.3903987"
                           z3="8.11781"
                           zFract="0.34445496"/>
                     <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="8.82351"
                           xFract="0.57073301"
                           y3="5.08161"
                           yFract="0.56649655"
                           z3="6.01976"
                           zFract="0.24988203"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06961"
                           xFract="0.56648657"
                           y3="7.3272"
                           yFract="0.81683433"
                           z3="6.18613"
                           zFract="0.25038028"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38273"
                           xFract="0.81617744"
                           y3="5.11657"
                           yFract="0.57039388"
                           z3="6.18456"
                           zFract="0.25020923"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69092"
                           xFract="0.82049178"
                           y3="7.31608"
                           yFract="0.81559468"
                           z3="6.34544"
                           zFract="0.25034644"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95672"
                           xFract="0.64188001"
                           y3="5.77301"
                           yFract="0.64357364"
                           z3="8.29601"
                           zFract="0.35278168"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26967"
                           xFract="0.64478973"
                           y3="8.0061"
                           yFract="0.89251793"
                           z3="8.29415"
                           zFract="0.34517594"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53875"
                           xFract="0.89254581"
                           y3="5.75365"
                           yFract="0.64141539"
                           z3="8.43989"
                           zFract="0.35214741"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84311"
                           xFract="0.89435753"
                           y3="7.99156"
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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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                           z3="5.53284"
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                           z3="5.69145"
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                           yFract="0.39049568"
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                           yFract="0.14107092"
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                           yFract="0.39381555"
                           z3="7.83649"
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                     <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 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" 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 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" 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="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" 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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <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="1.04382"
                           xFract="0.06742844"
                           y3="0.60276"
                           yFract="0.06719553"
                           z3="5.36901"
                           zFract="0.24912799"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35442"
                           xFract="0.06995829"
                           y3="2.8386"
                           yFract="0.31644638"
                           z3="5.5267"
                           zFract="0.24904716"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66418"
                           xFract="0.32066989"
                           y3="0.60374"
                           yFract="0.06730478"
                           z3="5.53098"
                           zFract="0.24920209"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91158"
                           xFract="0.31613041"
                           y3="2.85687"
                           yFract="0.31848312"
                           z3="5.69122"
                           zFract="0.24939498"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21679"
                           xFract="0.14221336"
                           y3="1.29786"
                           yFract="0.14468509"
                           z3="7.51414"
                           zFract="0.34572448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5033"
                           xFract="0.1441177"
                           y3="3.50303"
                           yFract="0.39051686"
                           z3="7.79734"
                           zFract="0.35168213"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81375"
                           xFract="0.39504149"
                           y3="1.26555"
                           yFract="0.14108318"
                           z3="7.71413"
                           zFract="0.34771433"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09997"
                           xFract="0.39349708"
                           y3="3.53232"
                           yFract="0.39378211"
                           z3="7.83744"
                           zFract="0.34603119"/>
                     <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="3.61529"
                           xFract="0.06736004"
                           y3="5.08022"
                           yFract="0.56634159"
                           z3="5.70705"
                           zFract="0.25016858"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93909"
                           xFract="0.06920451"
                           y3="7.35138"
                           yFract="0.81952991"
                           z3="5.8526"
                           zFract="0.24941827"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2180"
                           xFract="0.31825621"
                           y3="5.09271"
                           yFract="0.56773397"
                           z3="5.83313"
                           zFract="0.24858219"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5097"
                           xFract="0.31817444"
                           y3="7.34268"
                           yFract="0.81856004"
                           z3="6.02118"
                           zFract="0.24996376"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80953"
                           xFract="0.1461174"
                           y3="5.74081"
                           yFract="0.63998399"
                           z3="7.81367"
                           zFract="0.3449456"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06874"
                           xFract="0.14295831"
                           y3="7.98964"
                           yFract="0.89068297"
                           z3="8.08261"
                           zFract="0.35023675"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36838"
                           xFract="0.39159048"
                           y3="5.77461"
                           yFract="0.64375201"
                           z3="7.97783"
                           zFract="0.34524563"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68694"
                           xFract="0.39489645"
                           y3="8.01033"
                           yFract="0.89298949"
                           z3="8.24476"
                           zFract="0.35029265"/>
                     <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="6.23771"
                           xFract="0.56908912"
                           y3="0.61004"
                           yFract="0.0680071"
                           z3="5.69454"
                           zFract="0.24947741"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52119"
                           xFract="0.56870589"
                           y3="2.85113"
                           yFract="0.31784322"
                           z3="5.85047"
                           zFract="0.24938308"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80383"
                           xFract="0.81878785"
                           y3="0.5804"
                           yFract="0.06470284"
                           z3="5.84754"
                           zFract="0.24933623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09782"
                           xFract="0.81755306"
                           y3="2.85512"
                           yFract="0.31828803"
                           z3="6.00267"
                           zFract="0.24911769"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38807"
                           xFract="0.64417514"
                           y3="1.26036"
                           yFract="0.1405046"
                           z3="7.87907"
                           zFract="0.34807162"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67285"
                           xFract="0.64320178"
                           y3="3.51434"
                           yFract="0.3917777"
                           z3="8.08394"
                           zFract="0.35025951"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99956"
                           xFract="0.89588892"
                           y3="1.27341"
                           yFract="0.14195941"
                           z3="7.98613"
                           zFract="0.34556217"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24452"
                           xFract="0.89231416"
                           y3="3.50492"
                           yFract="0.39072756"
                           z3="8.11821"
                           zFract="0.34447048"/>
                     <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="8.82375"
                           xFract="0.5708234"
                           y3="5.0804"
                           yFract="0.56636166"
                           z3="6.02246"
                           zFract="0.25001066"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06896"
                           xFract="0.56639819"
                           y3="7.32766"
                           yFract="0.81688561"
                           z3="6.1830"
                           zFract="0.25023381"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38166"
                           xFract="0.8159263"
                           y3="5.11923"
                           yFract="0.57069042"
                           z3="6.18525"
                           zFract="0.25024041"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69115"
                           xFract="0.82052734"
                           y3="7.31584"
                           yFract="0.81556792"
                           z3="6.3445"
                           zFract="0.25030185"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95647"
                           xFract="0.64155431"
                           y3="5.77844"
                           yFract="0.64417897"
                           z3="8.29473"
                           zFract="0.35271298"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26867"
                           xFract="0.6445187"
                           y3="8.00924"
                           yFract="0.89286797"
                           z3="8.2887"
                           zFract="0.34491661"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53795"
                           xFract="0.8922869"
                           y3="5.75692"
                           yFract="0.64177993"
                           z3="8.44112"
                           zFract="0.35220225"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84329"
                           xFract="0.89432495"
                           y3="7.99246"
                           yFract="0.89099734"
                           z3="8.54766"
                           zFract="0.3497254"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.29107"
                           xFract="0.04345106"
                           y3="6.68712"
                           yFract="0.74547838"
                           z3="9.95434"
                           zFract="0.44579289"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="2.10247"
                           xFract="0.20782892"
                           y3="-0.08274"
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                  <formula concise="Br7Cu64">
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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="0.39377876"
                           z3="7.83772"
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                           yFract="0.91843362"
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                           z3="1.74864"
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 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 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" 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="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" 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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <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="1.04479"
                           xFract="0.0674489"
                           y3="0.60408"
                           yFract="0.06734268"
                           z3="5.36704"
                           zFract="0.2490301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35406"
                           xFract="0.06987185"
                           y3="2.83953"
                           yFract="0.31655006"
                           z3="5.52846"
                           zFract="0.24912963"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66353"
                           xFract="0.32058651"
                           y3="0.60411"
                           yFract="0.06734602"
                           z3="5.53304"
                           zFract="0.24930048"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91094"
                           xFract="0.31599247"
                           y3="2.85824"
                           yFract="0.31863584"
                           z3="5.69262"
                           zFract="0.24946055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21726"
                           xFract="0.14220159"
                           y3="1.29889"
                           yFract="0.14479992"
                           z3="7.51286"
                           zFract="0.34566105"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50184"
                           xFract="0.14387995"
                           y3="3.50477"
                           yFract="0.39071084"
                           z3="7.79685"
                           zFract="0.35166033"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81327"
                           xFract="0.39494456"
                           y3="1.26646"
                           yFract="0.14118463"
                           z3="7.71352"
                           zFract="0.34768543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10228"
                           xFract="0.3937226"
                           y3="3.53228"
                           yFract="0.39377765"
                           z3="7.8379"
                           zFract="0.34604628"/>
                     <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="3.6147"
                           xFract="0.06729024"
                           y3="5.08045"
                           yFract="0.56636723"
                           z3="5.70453"
                           zFract="0.25005108"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93833"
                           xFract="0.06919657"
                           y3="7.3502"
                           yFract="0.81939837"
                           z3="5.85472"
                           zFract="0.2495224"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21822"
                           xFract="0.31836077"
                           y3="5.09121"
                           yFract="0.56756675"
                           z3="5.83382"
                           zFract="0.24861659"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50925"
                           xFract="0.3181787"
                           y3="7.34182"
                           yFract="0.81846417"
                           z3="6.0187"
                           zFract="0.24984956"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81093"
                           xFract="0.14632992"
                           y3="5.73942"
                           yFract="0.63982903"
                           z3="7.8115"
                           zFract="0.34484157"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06762"
                           xFract="0.14292112"
                           y3="7.98836"
                           yFract="0.89054028"
                           z3="8.08104"
                           zFract="0.35016809"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36702"
                           xFract="0.39145014"
                           y3="5.77477"
                           yFract="0.64376984"
                           z3="7.97609"
                           zFract="0.34516725"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68807"
                           xFract="0.3949607"
                           y3="8.01114"
                           yFract="0.89307978"
                           z3="8.24397"
                           zFract="0.35025079"/>
                     <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="6.23719"
                           xFract="0.56893668"
                           y3="0.61188"
                           yFract="0.06821222"
                           z3="5.69272"
                           zFract="0.24939002"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52274"
                           xFract="0.5689168"
                           y3="2.85003"
                           yFract="0.3177206"
                           z3="5.84987"
                           zFract="0.24935215"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80449"
                           xFract="0.81881944"
                           y3="0.58098"
                           yFract="0.0647675"
                           z3="5.84657"
                           zFract="0.24928762"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09567"
                           xFract="0.81729858"
                           y3="2.85596"
                           yFract="0.31838167"
                           z3="6.00055"
                           zFract="0.24902253"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3878"
                           xFract="0.64406852"
                           y3="1.26181"
                           yFract="0.14066625"
                           z3="7.87973"
                           zFract="0.34810109"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67309"
                           xFract="0.64334825"
                           y3="3.51212"
                           yFract="0.39153022"
                           z3="8.08287"
                           zFract="0.35021208"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00075"
                           xFract="0.89595064"
                           y3="1.27437"
                           yFract="0.14206643"
                           z3="7.98581"
                           zFract="0.34554205"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24409"
                           xFract="0.8921743"
                           y3="3.50669"
                           yFract="0.39092488"
                           z3="8.11925"
                           zFract="0.3445178"/>
                     <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="8.8248"
                           xFract="0.5708838"
                           y3="5.08114"
                           yFract="0.56644415"
                           z3="6.02319"
                           zFract="0.25004081"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07068"
                           xFract="0.56658333"
                           y3="7.32732"
                           yFract="0.81684771"
                           z3="6.18245"
                           zFract="0.25020349"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38165"
                           xFract="0.81583759"
                           y3="5.12081"
                           yFract="0.57086655"
                           z3="6.18456"
                           zFract="0.25020527"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69181"
                           xFract="0.82067499"
                           y3="7.31433"
                           yFract="0.81539959"
                           z3="6.34291"
                           zFract="0.2502275"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9564"
                           xFract="0.64167193"
                           y3="5.7762"
                           yFract="0.64392926"
                           z3="8.29436"
                           zFract="0.35269947"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27012"
                           xFract="0.64463943"
                           y3="8.00959"
                           yFract="0.89290699"
                           z3="8.28896"
                           zFract="0.3449241"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53701"
                           xFract="0.89225712"
                           y3="5.75582"
                           yFract="0.6416573"
                           z3="8.44145"
                           zFract="0.35222236"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84106"
                           xFract="0.89396223"
                           y3="7.99511"
                           yFract="0.89129276"
                           z3="8.54785"
                           zFract="0.34973637"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.28917"
                           xFract="0.04324629"
                           y3="6.6875"
                           yFract="0.74552074"
                           z3="9.95685"
                           zFract="0.44591609"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="2.10344"
                           xFract="0.20773499"
                           y3="-0.07936"
                           yFract="-0.00884703"
                           z3="9.53075"
                           zFract="0.443434"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.19691"
                           xFract="0.51462494"
                           y3="5.00126"
                           yFract="0.55753915"
                           z3="10.11423"
                           zFract="0.44487686"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.7851"
                           xFract="0.62163302"
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                  <formula concise="Br7Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" 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="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" 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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <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="1.04497"
                           xFract="0.06743187"
                           y3="0.6047"
                           yFract="0.0674118"
                           z3="5.36618"
                           zFract="0.248988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35312"
                           xFract="0.06972267"
                           y3="2.84058"
                           yFract="0.31666711"
                           z3="5.52908"
                           zFract="0.24915982"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66333"
                           xFract="0.3205694"
                           y3="0.60407"
                           yFract="0.06734156"
                           z3="5.53368"
                           zFract="0.2493313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9105"
                           xFract="0.31590218"
                           y3="2.8591"
                           yFract="0.31873172"
                           z3="5.69353"
                           zFract="0.24950329"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21718"
                           xFract="0.14216776"
                           y3="1.29936"
                           yFract="0.14485231"
                           z3="7.5129"
                           zFract="0.34566238"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5017"
                           xFract="0.14378756"
                           y3="3.50619"
                           yFract="0.39086914"
                           z3="7.79661"
                           zFract="0.35164705"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81326"
                           xFract="0.39489028"
                           y3="1.26742"
                           yFract="0.14129165"
                           z3="7.71346"
                           zFract="0.34768103"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10383"
                           xFract="0.39388965"
                           y3="3.53197"
                           yFract="0.39374309"
                           z3="7.83855"
                           zFract="0.34607297"/>
                     <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="3.6144"
                           xFract="0.06725624"
                           y3="5.08054"
                           yFract="0.56637727"
                           z3="5.70302"
                           zFract="0.2499806"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93783"
                           xFract="0.06915324"
                           y3="7.35011"
                           yFract="0.81938833"
                           z3="5.85553"
                           zFract="0.24956218"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21869"
                           xFract="0.31847839"
                           y3="5.08991"
                           yFract="0.56742183"
                           z3="5.83308"
                           zFract="0.24858252"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50911"
                           xFract="0.31818127"
                           y3="7.34153"
                           yFract="0.81843184"
                           z3="6.01737"
                           zFract="0.24978774"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81011"
                           xFract="0.1462351"
                           y3="5.7397"
                           yFract="0.63986025"
                           z3="7.81277"
                           zFract="0.34490334"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06724"
                           xFract="0.14289605"
                           y3="7.98815"
                           yFract="0.89051686"
                           z3="8.08053"
                           zFract="0.35014549"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36795"
                           xFract="0.39156336"
                           y3="5.77435"
                           yFract="0.64372302"
                           z3="7.9773"
                           zFract="0.34522232"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68875"
                           xFract="0.39504587"
                           y3="8.01079"
                           yFract="0.89304077"
                           z3="8.24388"
                           zFract="0.35024517"/>
                     <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="6.23698"
                           xFract="0.56887862"
                           y3="0.61256"
                           yFract="0.06828803"
                           z3="5.69249"
                           zFract="0.24937865"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52307"
                           xFract="0.56897425"
                           y3="2.84957"
                           yFract="0.31766932"
                           z3="5.84899"
                           zFract="0.24931048"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80474"
                           xFract="0.81884805"
                           y3="0.5809"
                           yFract="0.06475858"
                           z3="5.84633"
                           zFract="0.24927572"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09534"
                           xFract="0.81722614"
                           y3="2.85669"
                           yFract="0.31846305"
                           z3="5.99992"
                           zFract="0.24899256"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38742"
                           xFract="0.64398125"
                           y3="1.26272"
                           yFract="0.14076769"
                           z3="7.87993"
                           zFract="0.3481101"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67314"
                           xFract="0.6433592"
                           y3="3.51201"
                           yFract="0.39151795"
                           z3="8.0828"
                           zFract="0.35020882"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00195"
                           xFract="0.89603498"
                           y3="1.27494"
                           yFract="0.14212998"
                           z3="7.98508"
                           zFract="0.34550321"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24306"
                           xFract="0.89204531"
                           y3="3.50722"
                           yFract="0.39098396"
                           z3="8.11868"
                           zFract="0.34449301"/>
                     <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="8.8253"
                           xFract="0.57089493"
                           y3="5.08181"
                           yFract="0.56651884"
                           z3="6.02346"
                           zFract="0.25005098"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07149"
                           xFract="0.56663165"
                           y3="7.32786"
                           yFract="0.81690791"
                           z3="6.18259"
                           zFract="0.25020685"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38179"
                           xFract="0.81584613"
                           y3="5.1209"
                           yFract="0.57087659"
                           z3="6.18411"
                           zFract="0.25018349"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69232"
                           xFract="0.82070541"
                           y3="7.31467"
                           yFract="0.81543749"
                           z3="6.34258"
                           zFract="0.2502099"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95514"
                           xFract="0.64164343"
                           y3="5.77452"
                           yFract="0.64374197"
                           z3="8.29461"
                           zFract="0.3527177"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27088"
                           xFract="0.64469957"
                           y3="8.00983"
                           yFract="0.89293375"
                           z3="8.2886"
                           zFract="0.34490454"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53707"
                           xFract="0.8922557"
                           y3="5.75595"
                           yFract="0.64167179"
                           z3="8.44154"
                           zFract="0.35222622"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83995"
                           xFract="0.89380551"
                           y3="7.9960"
                           yFract="0.89139198"
                           z3="8.54886"
                           zFract="0.3497857"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.28792"
                           xFract="0.04309881"
                           y3="6.68798"
                           yFract="0.74557425"
                           z3="9.95453"
                           zFract="0.4458095"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="2.10426"
                           xFract="0.20769875"
                           y3="-0.07728"
                           yFract="-0.00861515"
                           z3="9.53107"
                           zFract="0.44344325"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.19564"
                           xFract="0.51449107"
                           y3="5.00146"
                           yFract="0.55756145"
                           z3="10.11357"
                           zFract="0.44484908"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.78565"
                           xFract="0.62163177"
                           y3="7.58058"
                           yFract="0.84508107"
                           z3="10.53832"
                           zFract="0.45309494"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.66668"
                           xFract="0.76228046"
                           y3="1.35924"
                           yFract="0.15152772"
                           z3="10.0127"
                           zFract="0.44481681"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.00871"
                           xFract="0.9373186"
                           y3="4.02473"
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                  <formula concise="Br7Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.31875736"
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                           z3="7.79658"
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                           y3="8.23857"
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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"/>
                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <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="1.04498"
                           xFract="0.06743506"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.3660"
                           zFract="0.24897955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35217"
                           xFract="0.06956365"
                           y3="2.84179"
                           yFract="0.316802"
                           z3="5.52814"
                           zFract="0.24911622"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66336"
                           xFract="0.32054676"
                           y3="0.60453"
                           yFract="0.06739285"
                           z3="5.53308"
                           zFract="0.24930215"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90976"
                           xFract="0.31578678"
                           y3="2.85989"
                           yFract="0.31881979"
                           z3="5.69452"
                           zFract="0.24955078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21714"
                           xFract="0.14211558"
                           y3="1.30023"
                           yFract="0.1449493"
                           z3="7.51359"
                           zFract="0.34569358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50292"
                           xFract="0.14381164"
                           y3="3.50788"
                           yFract="0.39105754"
                           z3="7.79648"
                           zFract="0.35163457"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81327"
                           xFract="0.39482461"
                           y3="1.26862"
                           yFract="0.14142542"
                           z3="7.71342"
                           zFract="0.34767711"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1057"
                           xFract="0.39402654"
                           y3="3.53276"
                           yFract="0.39383116"
                           z3="7.83904"
                           zFract="0.34608936"/>
                     <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="3.61549"
                           xFract="0.06729386"
                           y3="5.08176"
                           yFract="0.56651327"
                           z3="5.70277"
                           zFract="0.24996363"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93779"
                           xFract="0.06914382"
                           y3="7.35021"
                           yFract="0.81939948"
                           z3="5.85572"
                           zFract="0.24957109"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21917"
                           xFract="0.31855367"
                           y3="5.08939"
                           yFract="0.56736386"
                           z3="5.83376"
                           zFract="0.24861406"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50875"
                           xFract="0.31817979"
                           y3="7.34093"
                           yFract="0.81836495"
                           z3="6.01848"
                           zFract="0.24984212"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8099"
                           xFract="0.14626756"
                           y3="5.73875"
                           yFract="0.63975434"
                           z3="7.81117"
                           zFract="0.3448301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06903"
                           xFract="0.14299356"
                           y3="7.98951"
                           yFract="0.89066848"
                           z3="8.07996"
                           zFract="0.35011118"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36842"
                           xFract="0.39151883"
                           y3="5.77597"
                           yFract="0.64390362"
                           z3="7.97696"
                           zFract="0.34520223"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68928"
                           xFract="0.39515096"
                           y3="8.00982"
                           yFract="0.89293263"
                           z3="8.24417"
                           zFract="0.35025893"/>
                     <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="6.23682"
                           xFract="0.56884593"
                           y3="0.61287"
                           yFract="0.06832259"
                           z3="5.69389"
                           zFract="0.2494446"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52257"
                           xFract="0.56891648"
                           y3="2.84974"
                           yFract="0.31768827"
                           z3="5.84762"
                           zFract="0.24924704"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81888147"
                           y3="0.58042"
                           yFract="0.06470507"
                           z3="5.84739"
                           zFract="0.24932629"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09629"
                           xFract="0.81729021"
                           y3="2.85719"
                           yFract="0.31851879"
                           z3="5.99987"
                           zFract="0.24898662"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38839"
                           xFract="0.6440206"
                           y3="1.2637"
                           yFract="0.14087694"
                           z3="7.87999"
                           zFract="0.34810849"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67355"
                           xFract="0.64339161"
                           y3="3.51214"
                           yFract="0.39153245"
                           z3="8.08247"
                           zFract="0.35019186"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00275"
                           xFract="0.89609899"
                           y3="1.27518"
                           yFract="0.14215673"
                           z3="7.98418"
                           zFract="0.34545807"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24179"
                           xFract="0.891887"
                           y3="3.50786"
                           yFract="0.39105531"
                           z3="8.11835"
                           zFract="0.34448004"/>
                     <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="8.82525"
                           xFract="0.57080736"
                           y3="5.0833"
                           yFract="0.56668495"
                           z3="6.02343"
                           zFract="0.25004722"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07184"
                           xFract="0.56659829"
                           y3="7.32907"
                           yFract="0.8170428"
                           z3="6.18356"
                           zFract="0.25024955"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38213"
                           xFract="0.81586567"
                           y3="5.12114"
                           yFract="0.57090334"
                           z3="6.18395"
                           zFract="0.25017457"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69315"
                           xFract="0.82067347"
                           y3="7.31669"
                           yFract="0.81566268"
                           z3="6.34341"
                           zFract="0.25024327"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95464"
                           xFract="0.6416112"
                           y3="5.77423"
                           yFract="0.64370964"
                           z3="8.29457"
                           zFract="0.35271774"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27017"
                           xFract="0.64462927"
                           y3="8.00986"
                           yFract="0.89293709"
                           z3="8.2885"
                           zFract="0.34490182"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53683"
                           xFract="0.89213587"
                           y3="5.75769"
                           yFract="0.64186577"
                           z3="8.44004"
                           zFract="0.35215328"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83933"
                           xFract="0.89361175"
                           y3="7.99841"
                           yFract="0.89166065"
                           z3="8.55034"
                           zFract="0.34985325"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.28522"
                           xFract="0.04264845"
                           y3="6.69139"
                           yFract="0.7459544"
                           z3="9.95255"
                           zFract="0.44571824"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="2.10452"
                           xFract="0.20766947"
                           y3="-0.0763"
                           yFract="-0.0085059"
                           z3="9.53154"
                           zFract="0.44346302"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.19229"
                           xFract="0.51423277"
                           y3="5.00028"
                           yFract="0.5574299"
                           z3="10.11206"
                           zFract="0.44478952"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.78752"
                           xFract="0.62157819"
                           y3="7.5848"
                           yFract="0.84555151"
                           z3="10.53911"
                           zFract="0.45311975"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.6676"
                           xFract="0.76241326"
                           y3="1.35845"
                           yFract="0.15143965"
                           z3="10.01294"
                           zFract="0.44482679"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.00815"
                           xFract="0.93725947"
                           y3="4.02482"
                           yFract="0.44868588"
                           z3="10.32683"
                           zFract="0.44553425"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.02116"
                           xFract="0.3421961"
                           y3="2.57823"
                           yFract="0.2874204"
                           z3="9.82203"
                           zFract="0.44431015"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
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                  <formula concise="Br7Cu64">
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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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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.31676299"
                           z3="5.52841"
                           zFract="0.24912873"/>
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                           y3="0.6044"
                           yFract="0.06737835"
                           z3="5.53326"
                           zFract="0.24931089"/>
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                           z3="5.69424"
                           zFract="0.24953736"/>
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                           y3="1.29998"
                           yFract="0.14492143"
                           z3="7.51339"
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                           y3="3.5074"
                           yFract="0.39100403"
                           z3="7.79652"
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                           yFract="0.14138641"
                           z3="7.71343"
                           zFract="0.34767817"/>
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                           y3="3.53253"
                           yFract="0.39380552"
                           z3="7.8389"
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                           xFract="0.16843382"
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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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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.56647425"
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                           yFract="0.81939614"
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                           yFract="0.56738058"
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                           yFract="0.8183839"
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                           yFract="0.890625"
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                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <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="1.04508"
                           xFract="0.06744584"
                           y3="0.60464"
                           yFract="0.06740511"
                           z3="5.36604"
                           zFract="0.24898118"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35244"
                           xFract="0.06960585"
                           y3="2.8415"
                           yFract="0.31676967"
                           z3="5.52838"
                           zFract="0.24912724"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66329"
                           xFract="0.32053999"
                           y3="0.60453"
                           yFract="0.06739285"
                           z3="5.53323"
                           zFract="0.24930943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90985"
                           xFract="0.31580325"
                           y3="2.85975"
                           yFract="0.31880418"
                           z3="5.69435"
                           zFract="0.24954274"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21732"
                           xFract="0.14212743"
                           y3="1.30033"
                           yFract="0.14496045"
                           z3="7.51343"
                           zFract="0.34568535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50252"
                           xFract="0.14378741"
                           y3="3.50762"
                           yFract="0.39102856"
                           z3="7.79652"
                           zFract="0.35163805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81323"
                           xFract="0.39483019"
                           y3="1.26845"
                           yFract="0.14140647"
                           z3="7.71348"
                           zFract="0.34768034"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10549"
                           xFract="0.39400902"
                           y3="3.53271"
                           yFract="0.39382558"
                           z3="7.83906"
                           zFract="0.34609099"/>
                     <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="3.61522"
                           xFract="0.06727442"
                           y3="5.08164"
                           yFract="0.56649989"
                           z3="5.70274"
                           zFract="0.2499632"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93791"
                           xFract="0.06915319"
                           y3="7.35025"
                           yFract="0.81940394"
                           z3="5.85568"
                           zFract="0.24956879"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21916"
                           xFract="0.31854381"
                           y3="5.08955"
                           yFract="0.5673817"
                           z3="5.83361"
                           zFract="0.24860675"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50886"
                           xFract="0.31817876"
                           y3="7.34114"
                           yFract="0.81838836"
                           z3="6.01824"
                           zFract="0.24983013"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81002"
                           xFract="0.14625472"
                           y3="5.73919"
                           yFract="0.63980339"
                           z3="7.81162"
                           zFract="0.34485023"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06875"
                           xFract="0.1429726"
                           y3="7.9894"
                           yFract="0.89065621"
                           z3="8.08006"
                           zFract="0.35011689"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36819"
                           xFract="0.39150492"
                           y3="5.77582"
                           yFract="0.6438869"
                           z3="7.97693"
                           zFract="0.34520173"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68921"
                           xFract="0.39512587"
                           y3="8.01015"
                           yFract="0.89296942"
                           z3="8.24429"
                           zFract="0.35026424"/>
                     <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="6.23687"
                           xFract="0.56884744"
                           y3="0.61293"
                           yFract="0.06832928"
                           z3="5.69365"
                           zFract="0.24943304"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52267"
                           xFract="0.56892503"
                           y3="2.84976"
                           yFract="0.3176905"
                           z3="5.84795"
                           zFract="0.24926228"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80477"
                           xFract="0.81886594"
                           y3="0.58063"
                           yFract="0.06472848"
                           z3="5.84718"
                           zFract="0.24931616"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09605"
                           xFract="0.81727034"
                           y3="2.85713"
                           yFract="0.3185121"
                           z3="5.99981"
                           zFract="0.24898459"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38823"
                           xFract="0.64400957"
                           y3="1.26362"
                           yFract="0.14086803"
                           z3="7.8800"
                           zFract="0.34810956"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67351"
                           xFract="0.6433883"
                           y3="3.51213"
                           yFract="0.39153133"
                           z3="8.08234"
                           zFract="0.35018586"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00257"
                           xFract="0.89608159"
                           y3="1.27518"
                           yFract="0.14215673"
                           z3="7.98444"
                           zFract="0.34547085"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24227"
                           xFract="0.89193062"
                           y3="3.50791"
                           yFract="0.39106089"
                           z3="8.11877"
                           zFract="0.34449838"/>
                     <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="8.82531"
                           xFract="0.57082815"
                           y3="5.08303"
                           yFract="0.56665485"
                           z3="6.02338"
                           zFract="0.25004514"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07168"
                           xFract="0.56659448"
                           y3="7.32886"
                           yFract="0.81701939"
                           z3="6.18328"
                           zFract="0.25023716"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38212"
                           xFract="0.81585526"
                           y3="5.12131"
                           yFract="0.57092229"
                           z3="6.18399"
                           zFract="0.2501762"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6930"
                           xFract="0.82067896"
                           y3="7.31633"
                           yFract="0.81562255"
                           z3="6.34322"
                           zFract="0.25023534"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95488"
                           xFract="0.64162496"
                           y3="5.7744"
                           yFract="0.6437286"
                           z3="8.29459"
                           zFract="0.35271771"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27016"
                           xFract="0.64462441"
                           y3="8.00993"
                           yFract="0.89294489"
                           z3="8.28867"
                           zFract="0.34490975"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5368"
                           xFract="0.89214797"
                           y3="5.75742"
                           yFract="0.64183567"
                           z3="8.44017"
                           zFract="0.35215995"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83956"
                           xFract="0.89364842"
                           y3="7.99815"
                           yFract="0.89163166"
                           z3="8.5502"
                           zFract="0.34984642"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.28543"
                           xFract="0.04267541"
                           y3="6.69127"
                           yFract="0.74594102"
                           z3="9.95253"
                           zFract="0.44571689"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="2.10456"
                           xFract="0.20767889"
                           y3="-0.0764"
                           yFract="-0.00851705"
                           z3="9.53136"
                           zFract="0.44345458"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.19225"
                           xFract="0.5142239"
                           y3="5.00037"
                           yFract="0.55743993"
                           z3="10.11217"
                           zFract="0.44479467"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.78752"
                           xFract="0.62157597"
                           y3="7.58484"
                           yFract="0.84555597"
                           z3="10.5390"
                           zFract="0.4531145"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.6676"
                           xFract="0.76239493"
                           y3="1.35878"
                           yFract="0.15147644"
                           z3="10.01285"
                           zFract="0.444822"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.00839"
                           xFract="0.93727212"
                           y3="4.02501"
                           yFract="0.44870706"
                           z3="10.32619"
                           zFract="0.44550307"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.02109"
                           xFract="0.34218434"
                           y3="2.57832"
                           yFract="0.28743044"
                           z3="9.82219"
                           zFract="0.44431774"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                  <formula concise="Br7Cu64">
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06745828"
                           y3="0.60459"
                           yFract="0.06739953"
                           z3="5.36602"
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                           xFract="0.06960059"
                           y3="2.84156"
                           yFract="0.31677636"
                           z3="5.52835"
                           zFract="0.24912578"/>
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                           xFract="0.32052448"
                           y3="0.60467"
                           yFract="0.06740845"
                           z3="5.5332"
                           zFract="0.24930801"/>
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                           y3="2.85985"
                           yFract="0.31881533"
                           z3="5.69448"
                           zFract="0.24954911"/>
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                           y3="1.30071"
                           yFract="0.14500281"
                           z3="7.51347"
                           zFract="0.34568605"/>
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                           y3="3.50786"
                           yFract="0.39105531"
                           z3="7.79653"
                           zFract="0.35163829"/>
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                           y3="1.26865"
                           yFract="0.14142877"
                           z3="7.71353"
                           zFract="0.34768248"/>
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                           y3="3.5329"
                           yFract="0.39384676"
                           z3="7.83924"
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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"
                           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"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           y3="5.08189"
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                           yFract="0.81941286"
                           z3="5.85571"
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                           y3="5.08956"
                           yFract="0.56738281"
                           z3="5.83365"
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                           y3="7.34119"
                           yFract="0.81839393"
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                           y3="5.73939"
                           yFract="0.63982569"
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                           yFract="0.89069189"
                           z3="8.0800"
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                           z3="7.97678"
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                           z3="8.24453"
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                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <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="1.04539"
                           xFract="0.06748302"
                           y3="0.60451"
                           yFract="0.06739062"
                           z3="5.36599"
                           zFract="0.24897815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3524"
                           xFract="0.06959144"
                           y3="2.84169"
                           yFract="0.31679086"
                           z3="5.52829"
                           zFract="0.2491228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66306"
                           xFract="0.32049332"
                           y3="0.60497"
                           yFract="0.0674419"
                           z3="5.53314"
                           zFract="0.24930511"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90944"
                           xFract="0.31574752"
                           y3="2.86004"
                           yFract="0.31883651"
                           z3="5.69474"
                           zFract="0.24956183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21788"
                           xFract="0.14211714"
                           y3="1.30149"
                           yFract="0.14508976"
                           z3="7.51356"
                           zFract="0.34568793"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50234"
                           xFract="0.14372892"
                           y3="3.50836"
                           yFract="0.39111105"
                           z3="7.79653"
                           zFract="0.3516378"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81312"
                           xFract="0.39478679"
                           y3="1.26904"
                           yFract="0.14147225"
                           z3="7.71363"
                           zFract="0.34768674"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10659"
                           xFract="0.39408314"
                           y3="3.53329"
                           yFract="0.39389024"
                           z3="7.83959"
                           zFract="0.34611183"/>
                     <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="3.61534"
                           xFract="0.06724437"
                           y3="5.08239"
                           yFract="0.5665835"
                           z3="5.70241"
                           zFract="0.24994604"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93826"
                           xFract="0.06917425"
                           y3="7.35048"
                           yFract="0.81942958"
                           z3="5.85576"
                           zFract="0.24957117"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21957"
                           xFract="0.31858123"
                           y3="5.08959"
                           yFract="0.56738616"
                           z3="5.83375"
                           zFract="0.2486121"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50889"
                           xFract="0.31817389"
                           y3="7.34128"
                           yFract="0.81840397"
                           z3="6.01852"
                           zFract="0.24984301"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81023"
                           xFract="0.14624226"
                           y3="5.73978"
                           yFract="0.63986917"
                           z3="7.81162"
                           zFract="0.34484864"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06953"
                           xFract="0.14299469"
                           y3="7.99036"
                           yFract="0.89076323"
                           z3="8.07986"
                           zFract="0.35010361"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36787"
                           xFract="0.39141513"
                           y3="5.77688"
                           yFract="0.64400507"
                           z3="7.97649"
                           zFract="0.34518013"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68948"
                           xFract="0.39514087"
                           y3="8.01035"
                           yFract="0.89299171"
                           z3="8.24499"
                           zFract="0.35029614"/>
                     <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="6.23688"
                           xFract="0.56882008"
                           y3="0.61344"
                           yFract="0.06838613"
                           z3="5.69419"
                           zFract="0.24945762"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52252"
                           xFract="0.56889776"
                           y3="2.84999"
                           yFract="0.31771614"
                           z3="5.84774"
                           zFract="0.24925243"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8047"
                           xFract="0.81884529"
                           y3="0.58088"
                           yFract="0.06475635"
                           z3="5.84749"
                           zFract="0.24933056"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09615"
                           xFract="0.81726335"
                           y3="2.85743"
                           yFract="0.31854555"
                           z3="5.99959"
                           zFract="0.24897343"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38863"
                           xFract="0.64400937"
                           y3="1.26432"
                           yFract="0.14094606"
                           z3="7.88009"
                           zFract="0.34811148"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6738"
                           xFract="0.64341078"
                           y3="3.51223"
                           yFract="0.39154248"
                           z3="8.08159"
                           zFract="0.35014949"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00275"
                           xFract="0.89608677"
                           y3="1.2754"
                           yFract="0.14218126"
                           z3="7.98445"
                           zFract="0.34547043"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24264"
                           xFract="0.89192363"
                           y3="3.50868"
                           yFract="0.39114673"
                           z3="8.11985"
                           zFract="0.34454695"/>
                     <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="8.82545"
                           xFract="0.57081225"
                           y3="5.08356"
                           yFract="0.56671393"
                           z3="6.02316"
                           zFract="0.25003348"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07147"
                           xFract="0.56654919"
                           y3="7.32931"
                           yFract="0.81706955"
                           z3="6.18326"
                           zFract="0.25023607"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38242"
                           xFract="0.81583872"
                           y3="5.12213"
                           yFract="0.57101371"
                           z3="6.18398"
                           zFract="0.25017349"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69329"
                           xFract="0.82066534"
                           y3="7.31708"
                           yFract="0.81570616"
                           z3="6.3434"
                           zFract="0.25024174"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95522"
                           xFract="0.64164283"
                           y3="5.77467"
                           yFract="0.6437587"
                           z3="8.29464"
                           zFract="0.35271864"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26942"
                           xFract="0.64453956"
                           y3="8.01017"
                           yFract="0.89297165"
                           z3="8.28917"
                           zFract="0.34493506"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53648"
                           xFract="0.89207483"
                           y3="5.75818"
                           yFract="0.64192039"
                           z3="8.43916"
                           zFract="0.35211198"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83975"
                           xFract="0.89358738"
                           y3="7.99958"
                           yFract="0.89179108"
                           z3="8.55115"
                           zFract="0.34988828"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.28354"
                           xFract="0.04233112"
                           y3="6.69418"
                           yFract="0.74626543"
                           z3="9.95054"
                           zFract="0.44562366"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="2.10494"
                           xFract="0.20768174"
                           y3="-0.07579"
                           yFract="-0.00844905"
                           z3="9.53121"
                           zFract="0.4434454"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.18886"
                           xFract="0.51394285"
                           y3="4.99953"
                           yFract="0.55734629"
                           z3="10.11108"
                           zFract="0.44475446"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.78931"
                           xFract="0.6215141"
                           y3="7.58907"
                           yFract="0.84602753"
                           z3="10.53941"
                           zFract="0.4531216"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.66847"
                           xFract="0.76246071"
                           y3="1.35911"
                           yFract="0.15151323"
                           z3="10.01279"
                           zFract="0.44481611"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.00865"
                           xFract="0.93725727"
                           y3="4.02573"
                           yFract="0.44878732"
                           z3="10.3251"
                           zFract="0.44544972"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.02197"
                           xFract="0.34227329"
                           y3="2.57825"
                           yFract="0.28742263"
                           z3="9.82293"
                           zFract="0.44435021"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4626.271999999997</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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                           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"
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                           x3="6.48498"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04527"
                           xFract="0.06746865"
                           y3="0.60456"
                           yFract="0.06739619"
                           z3="5.36601"
                           zFract="0.24897935"/>
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                           xFract="0.06959629"
                           y3="2.84162"
                           yFract="0.31678305"
                           z3="5.52833"
                           zFract="0.24912477"/>
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                           xFract="0.32051146"
                           y3="0.6048"
                           yFract="0.06742295"
                           z3="5.53317"
                           zFract="0.24930655"/>
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                           xFract="0.31576812"
                           y3="2.85993"
                           yFract="0.31882425"
                           z3="5.6946"
                           zFract="0.24955498"/>
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                           y3="1.30105"
                           yFract="0.14504071"
                           z3="7.51351"
                           zFract="0.34568691"/>
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                           xFract="0.14375027"
                           y3="3.50808"
                           yFract="0.39107984"
                           z3="7.79653"
                           zFract="0.3516381"/>
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                           y3="1.26882"
                           yFract="0.14144772"
                           z3="7.71357"
                           zFract="0.34768417"/>
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                           xFract="0.39405572"
                           y3="3.53307"
                           yFract="0.39386572"
                           z3="7.83939"
                           zFract="0.34610396"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.81941955"
                           z3="5.85573"
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                           y3="5.08958"
                           yFract="0.56738504"
                           z3="5.83369"
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                           y3="7.34123"
                           yFract="0.81839839"
                           z3="6.01842"
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                           yFract="0.63984464"
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                           y3="7.9900"
                           yFract="0.8907231"
                           z3="8.07994"
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                           y3="5.77648"
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                           z3="7.97665"
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                           z3="8.24473"
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                           yFract="0.41843362"
                           z3="1.74864"
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                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <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="1.0454"
                           xFract="0.06747732"
                           y3="0.60463"
                           yFract="0.06740399"
                           z3="5.36604"
                           zFract="0.24898027"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35248"
                           xFract="0.0696025"
                           y3="2.84163"
                           yFract="0.31678417"
                           z3="5.52847"
                           zFract="0.24913115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66306"
                           xFract="0.32049499"
                           y3="0.60494"
                           yFract="0.06743855"
                           z3="5.53328"
                           zFract="0.24931177"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90961"
                           xFract="0.31576506"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.69468"
                           zFract="0.24955854"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21799"
                           xFract="0.14212556"
                           y3="1.30153"
                           yFract="0.14509422"
                           z3="7.51341"
                           zFract="0.34568047"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50231"
                           xFract="0.14373157"
                           y3="3.50826"
                           yFract="0.3910999"
                           z3="7.79652"
                           zFract="0.35163759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81315"
                           xFract="0.39479191"
                           y3="1.2690"
                           yFract="0.14146779"
                           z3="7.71375"
                           zFract="0.34769238"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10619"
                           xFract="0.39404558"
                           y3="3.53327"
                           yFract="0.39388801"
                           z3="7.83958"
                           zFract="0.34611255"/>
                     <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="3.61519"
                           xFract="0.0672382"
                           y3="5.08224"
                           yFract="0.56656678"
                           z3="5.70239"
                           zFract="0.24994578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93827"
                           xFract="0.06917022"
                           y3="7.35057"
                           yFract="0.81943961"
                           z3="5.85575"
                           zFract="0.24957051"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21946"
                           xFract="0.31856337"
                           y3="5.08972"
                           yFract="0.56740065"
                           z3="5.83355"
                           zFract="0.24860277"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50902"
                           xFract="0.31817424"
                           y3="7.3415"
                           yFract="0.81842849"
                           z3="6.01825"
                           zFract="0.24982954"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81029"
                           xFract="0.14623695"
                           y3="5.73998"
                           yFract="0.63989146"
                           z3="7.81172"
                           zFract="0.34485285"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06931"
                           xFract="0.14297565"
                           y3="7.99032"
                           yFract="0.89075878"
                           z3="8.07985"
                           zFract="0.35010384"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36788"
                           xFract="0.39142054"
                           y3="5.7768"
                           yFract="0.64399615"
                           z3="7.97642"
                           zFract="0.34517694"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68945"
                           xFract="0.39512242"
                           y3="8.01063"
                           yFract="0.89302293"
                           z3="8.24499"
                           zFract="0.35029575"/>
                     <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="6.23687"
                           xFract="0.56881745"
                           y3="0.61347"
                           yFract="0.06838947"
                           z3="5.69392"
                           zFract="0.24944487"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5226"
                           xFract="0.56890605"
                           y3="2.84998"
                           yFract="0.31771502"
                           z3="5.84793"
                           zFract="0.24926117"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80473"
                           xFract="0.8188382"
                           y3="0.58106"
                           yFract="0.06477642"
                           z3="5.8473"
                           zFract="0.24932121"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09609"
                           xFract="0.81725644"
                           y3="2.85745"
                           yFract="0.31854778"
                           z3="5.99968"
                           zFract="0.24897781"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38837"
                           xFract="0.64398979"
                           y3="1.26422"
                           yFract="0.14093491"
                           z3="7.88012"
                           zFract="0.34811381"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67391"
                           xFract="0.64341586"
                           y3="3.51233"
                           yFract="0.39155363"
                           z3="8.08144"
                           zFract="0.35014194"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00281"
                           xFract="0.89608313"
                           y3="1.27557"
                           yFract="0.14220021"
                           z3="7.9845"
                           zFract="0.34547233"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24268"
                           xFract="0.89193194"
                           y3="3.5086"
                           yFract="0.39113781"
                           z3="8.1195"
                           zFract="0.34453046"/>
                     <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="8.82553"
                           xFract="0.57083053"
                           y3="5.08337"
                           yFract="0.56669275"
                           z3="6.02311"
                           zFract="0.25003121"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07145"
                           xFract="0.56655281"
                           y3="7.32921"
                           yFract="0.81705841"
                           z3="6.18313"
                           zFract="0.25023017"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38236"
                           xFract="0.81583792"
                           y3="5.12204"
                           yFract="0.57100367"
                           z3="6.18398"
                           zFract="0.25017382"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69315"
                           xFract="0.82065903"
                           y3="7.31695"
                           yFract="0.81569166"
                           z3="6.34332"
                           zFract="0.25023859"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95517"
                           xFract="0.64163467"
                           y3="5.77473"
                           yFract="0.64376538"
                           z3="8.29455"
                           zFract="0.35271444"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26965"
                           xFract="0.64455346"
                           y3="8.01032"
                           yFract="0.89298837"
                           z3="8.28886"
                           zFract="0.34491953"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53658"
                           xFract="0.89208672"
                           y3="5.75814"
                           yFract="0.64191594"
                           z3="8.43914"
                           zFract="0.35211081"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83975"
                           xFract="0.89359848"
                           y3="7.99938"
                           yFract="0.89176878"
                           z3="8.55079"
                           zFract="0.34987164"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.28383"
                           xFract="0.04235582"
                           y3="6.69424"
                           yFract="0.74627212"
                           z3="9.95075"
                           zFract="0.44563263"/>
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                           id="a66"
                           x3="2.10461"
                           xFract="0.20766206"
                           y3="-0.07601"
                           yFract="-0.00847357"
                           z3="9.53144"
                           zFract="0.44345756"/>
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                           id="a67"
                           x3="8.18915"
                           xFract="0.51392202"
                           y3="5.00041"
                           yFract="0.55744439"
                           z3="10.11164"
                           zFract="0.44477856"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.78952"
                           xFract="0.62152274"
                           y3="7.58928"
                           yFract="0.84605094"
                           z3="10.53988"
                           zFract="0.4531428"/>
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                           id="a69"
                           x3="8.66848"
                           xFract="0.76245723"
                           y3="1.35919"
                           yFract="0.15152214"
                           z3="10.01278"
                           zFract="0.44481548"/>
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                           id="a70"
                           x3="12.0085"
                           xFract="0.93723777"
                           y3="4.02582"
                           yFract="0.44879736"
                           z3="10.32562"
                           zFract="0.44547452"/>
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                           id="a71"
                           x3="5.02202"
                           xFract="0.34228034"
                           y3="2.57821"
                           yFract="0.28741817"
                           z3="9.82295"
                           zFract="0.44435108"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           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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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0456"
                           xFract="0.06749055"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.36609"
                           zFract="0.24898187"/>
                     <atom elementType="Cu"
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                           x3="2.35259"
                           xFract="0.06961202"
                           y3="2.84165"
                           yFract="0.3167864"
                           z3="5.5287"
                           zFract="0.24914164"/>
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                           x3="3.66292"
                           xFract="0.32046924"
                           y3="0.60516"
                           yFract="0.06746308"
                           z3="5.53344"
                           zFract="0.24931935"/>
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                           id="a12"
                           x3="4.90963"
                           xFract="0.31575977"
                           y3="2.86015"
                           yFract="0.31884877"
                           z3="5.69481"
                           zFract="0.2495644"/>
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                           x3="2.2185"
                           xFract="0.14213154"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.51324"
                           zFract="0.34566968"/>
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                           xFract="0.14370138"
                           y3="3.50856"
                           yFract="0.39113335"
                           z3="7.79651"
                           zFract="0.35163702"/>
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                           x3="4.81314"
                           xFract="0.39477484"
                           y3="1.26929"
                           yFract="0.14150012"
                           z3="7.71405"
                           zFract="0.34770607"/>
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                           xFract="0.39402975"
                           y3="3.53359"
                           yFract="0.39392369"
                           z3="7.83989"
                           zFract="0.34612658"/>
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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"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.08247"
                           yFract="0.56659242"
                           z3="5.70216"
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                           xFract="0.06917635"
                           y3="7.35086"
                           yFract="0.81947194"
                           z3="5.85579"
                           zFract="0.24957125"/>
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                           xFract="0.31855681"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.83332"
                           zFract="0.24859133"/>
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                           xFract="0.31817204"
                           y3="7.34194"
                           yFract="0.81847754"
                           z3="6.01799"
                           zFract="0.24981588"/>
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                           xFract="0.14621935"
                           y3="5.74068"
                           yFract="0.6399695"
                           z3="7.81188"
                           zFract="0.34485859"/>
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                           xFract="0.14295781"
                           y3="7.99085"
                           yFract="0.89081786"
                           z3="8.0797"
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                           xFract="0.39137385"
                           y3="5.77731"
                           yFract="0.644053"
                           z3="7.97604"
                           zFract="0.34515872"/>
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                           xFract="0.39510292"
                           y3="8.01119"
                           yFract="0.89308536"
                           z3="8.24541"
                           zFract="0.35031428"/>
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                           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"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <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="1.0456"
                           xFract="0.067475"
                           y3="0.60502"
                           yFract="0.06744747"
                           z3="5.36612"
                           zFract="0.24898282"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35269"
                           xFract="0.06961281"
                           y3="2.84181"
                           yFract="0.31680423"
                           z3="5.52872"
                           zFract="0.24914203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66307"
                           xFract="0.32048263"
                           y3="0.60518"
                           yFract="0.06746531"
                           z3="5.5336"
                           zFract="0.24932642"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90985"
                           xFract="0.31577438"
                           y3="2.86027"
                           yFract="0.31886215"
                           z3="5.69486"
                           zFract="0.24956592"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21866"
                           xFract="0.14215034"
                           y3="1.30225"
                           yFract="0.14517449"
                           z3="7.51348"
                           zFract="0.34568063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50229"
                           xFract="0.14370299"
                           y3="3.50874"
                           yFract="0.39115341"
                           z3="7.79666"
                           zFract="0.35164344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81322"
                           xFract="0.39477147"
                           y3="1.26949"
                           yFract="0.14152241"
                           z3="7.71436"
                           zFract="0.34772012"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10576"
                           xFract="0.39397292"
                           y3="3.53383"
                           yFract="0.39395044"
                           z3="7.83993"
                           zFract="0.34612936"/>
                     <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="3.61508"
                           xFract="0.06721758"
                           y3="5.08242"
                           yFract="0.56658685"
                           z3="5.7022"
                           zFract="0.24993684"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93843"
                           xFract="0.06915681"
                           y3="7.35109"
                           yFract="0.81949758"
                           z3="5.8557"
                           zFract="0.24956683"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21939"
                           xFract="0.31853106"
                           y3="5.09018"
                           yFract="0.56745193"
                           z3="5.83319"
                           zFract="0.24858523"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50945"
                           xFract="0.31817304"
                           y3="7.34227"
                           yFract="0.81851433"
                           z3="6.01775"
                           zFract="0.24980344"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81058"
                           xFract="0.14621334"
                           y3="5.74091"
                           yFract="0.63999514"
                           z3="7.81174"
                           zFract="0.3448514"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06933"
                           xFract="0.14292871"
                           y3="7.9912"
                           yFract="0.89085688"
                           z3="8.07965"
                           zFract="0.35009288"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3679"
                           xFract="0.39139415"
                           y3="5.77731"
                           yFract="0.644053"
                           z3="7.97591"
                           zFract="0.34515198"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68953"
                           xFract="0.39507295"
                           y3="8.01166"
                           yFract="0.89313775"
                           z3="8.24553"
                           zFract="0.35031926"/>
                     <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="6.23682"
                           xFract="0.56878707"
                           y3="0.61393"
                           yFract="0.06844076"
                           z3="5.69357"
                           zFract="0.24942774"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52266"
                           xFract="0.56889741"
                           y3="2.85024"
                           yFract="0.31774401"
                           z3="5.84825"
                           zFract="0.24927565"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80487"
                           xFract="0.81881342"
                           y3="0.58175"
                           yFract="0.06485334"
                           z3="5.84708"
                           zFract="0.24930928"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0962"
                           xFract="0.81725041"
                           y3="2.85775"
                           yFract="0.31858122"
                           z3="5.99974"
                           zFract="0.24897982"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38792"
                           xFract="0.64393074"
                           y3="1.2645"
                           yFract="0.14096613"
                           z3="7.88035"
                           zFract="0.34812549"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67442"
                           xFract="0.64342517"
                           y3="3.51305"
                           yFract="0.39163389"
                           z3="8.0806"
                           zFract="0.35009966"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00326"
                           xFract="0.89607776"
                           y3="1.27645"
                           yFract="0.14229831"
                           z3="7.98462"
                           zFract="0.34547522"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24304"
                           xFract="0.89193897"
                           y3="3.5091"
                           yFract="0.39119355"
                           z3="8.11929"
                           zFract="0.34451869"/>
                     <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="8.8258"
                           xFract="0.57085997"
                           y3="5.08331"
                           yFract="0.56668606"
                           z3="6.02276"
                           zFract="0.25001403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07129"
                           xFract="0.56652624"
                           y3="7.32941"
                           yFract="0.8170807"
                           z3="6.18287"
                           zFract="0.25021804"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3824"
                           xFract="0.81582457"
                           y3="5.12235"
                           yFract="0.57103823"
                           z3="6.18394"
                           zFract="0.2501713"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6930"
                           xFract="0.82062287"
                           y3="7.31734"
                           yFract="0.81573514"
                           z3="6.34317"
                           zFract="0.2502313"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95503"
                           xFract="0.64159614"
                           y3="5.77518"
                           yFract="0.64381555"
                           z3="8.29439"
                           zFract="0.35270655"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26966"
                           xFract="0.64452111"
                           y3="8.01092"
                           yFract="0.89305526"
                           z3="8.28854"
                           zFract="0.34490341"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53661"
                           xFract="0.89205963"
                           y3="5.75868"
                           yFract="0.64197613"
                           z3="8.43838"
                           zFract="0.35207399"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8397"
                           xFract="0.89355867"
                           y3="8.00001"
                           yFract="0.89183901"
                           z3="8.55015"
                           zFract="0.34984055"/>
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                           x3="4.2830"
                           xFract="0.04214065"
                           y3="6.69667"
                           yFract="0.74654301"
                           z3="9.95049"
                           zFract="0.4456187"/>
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                           id="a66"
                           x3="2.10424"
                           xFract="0.20761519"
                           y3="-0.07581"
                           yFract="-0.00845128"
                           z3="9.53138"
                           zFract="0.44345546"/>
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                           id="a67"
                           x3="8.18742"
                           xFract="0.51364928"
                           y3="5.00231"
                           yFract="0.55765621"
                           z3="10.11245"
                           zFract="0.44481857"/>
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                           x3="10.79161"
                           xFract="0.62148931"
                           y3="7.59352"
                           yFract="0.84652362"
                           z3="10.54165"
                           zFract="0.45321314"/>
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                           x3="8.6694"
                           xFract="0.76249785"
                           y3="1.36006"
                           yFract="0.15161913"
                           z3="10.0126"
                           zFract="0.44480288"/>
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                           x3="12.00856"
                           xFract="0.93717027"
                           y3="4.02714"
                           yFract="0.44894451"
                           z3="10.32609"
                           zFract="0.4454943"/>
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                           x3="5.02249"
                           xFract="0.34232133"
                           y3="2.57829"
                           yFract="0.28742709"
                           z3="9.82319"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.78">
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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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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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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="1.0456"
                           xFract="0.0674589"
                           y3="0.60531"
                           yFract="0.0674798"
                           z3="5.36615"
                           zFract="0.24898375"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35278"
                           xFract="0.06961206"
                           y3="2.84198"
                           yFract="0.31682318"
                           z3="5.52873"
                           zFract="0.24914196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66323"
                           xFract="0.32049698"
                           y3="0.6052"
                           yFract="0.06746754"
                           z3="5.53376"
                           zFract="0.24933347"/>
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                           id="a12"
                           x3="4.91008"
                           xFract="0.31578939"
                           y3="2.8604"
                           yFract="0.31887664"
                           z3="5.6949"
                           zFract="0.24956692"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21883"
                           xFract="0.1421701"
                           y3="1.30219"
                           yFract="0.1451678"
                           z3="7.51373"
                           zFract="0.34569203"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50242"
                           xFract="0.14370556"
                           y3="3.50892"
                           yFract="0.39117348"
                           z3="7.79681"
                           zFract="0.35164984"/>
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                           id="a15"
                           x3="4.8133"
                           xFract="0.39476809"
                           y3="1.26969"
                           yFract="0.14154471"
                           z3="7.71469"
                           zFract="0.34773512"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10528"
                           xFract="0.39391208"
                           y3="3.53409"
                           yFract="0.39397943"
                           z3="7.83997"
                           zFract="0.3461322"/>
                     <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"/>
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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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                           x3="7.63765"
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                           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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                           xFract="0.06722767"
                           y3="5.08236"
                           yFract="0.56658016"
                           z3="5.70225"
                           zFract="0.24993909"/>
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                           x3="4.93836"
                           xFract="0.06913728"
                           y3="7.35132"
                           yFract="0.81952322"
                           z3="5.8556"
                           zFract="0.24956193"/>
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                           x3="6.21923"
                           xFract="0.31850282"
                           y3="5.09041"
                           yFract="0.56747757"
                           z3="5.83306"
                           zFract="0.24857918"/>
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                           x3="7.50965"
                           xFract="0.31817239"
                           y3="7.34263"
                           yFract="0.81855446"
                           z3="6.01749"
                           zFract="0.24979"/>
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                           id="a29"
                           x3="4.81065"
                           xFract="0.14620678"
                           y3="5.74115"
                           yFract="0.64002189"
                           z3="7.81159"
                           zFract="0.34484373"/>
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                           x3="6.06923"
                           xFract="0.1428985"
                           y3="7.99157"
                           yFract="0.89089813"
                           z3="8.07959"
                           zFract="0.35008972"/>
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                           x3="7.36812"
                           xFract="0.39141597"
                           y3="5.7773"
                           yFract="0.64405189"
                           z3="7.97576"
                           zFract="0.34514429"/>
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                           x3="8.6895"
                           xFract="0.39504284"
                           y3="8.01215"
                           yFract="0.89319238"
                           z3="8.24567"
                           zFract="0.35032513"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
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               <molecule id="calculation.position.79">
                  <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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                           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="1.04557"
                           xFract="0.06743489"
                           y3="0.60569"
                           yFract="0.06752216"
                           z3="5.36624"
                           zFract="0.24898744"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35296"
                           xFract="0.06962502"
                           y3="2.84206"
                           yFract="0.3168321"
                           z3="5.52872"
                           zFract="0.24914084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66347"
                           xFract="0.32051297"
                           y3="0.60533"
                           yFract="0.06748203"
                           z3="5.53387"
                           zFract="0.24933775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91029"
                           xFract="0.31580247"
                           y3="2.86053"
                           yFract="0.31889113"
                           z3="5.69489"
                           zFract="0.24956563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21888"
                           xFract="0.14217161"
                           y3="1.30225"
                           yFract="0.14517449"
                           z3="7.51385"
                           zFract="0.34569744"/>
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                           id="a14"
                           x3="3.50248"
                           xFract="0.14369692"
                           y3="3.50918"
                           yFract="0.39120247"
                           z3="7.79708"
                           zFract="0.35166196"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81344"
                           xFract="0.39477663"
                           y3="1.26978"
                           yFract="0.14155474"
                           z3="7.71487"
                           zFract="0.34774305"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10488"
                           xFract="0.39385176"
                           y3="3.53448"
                           yFract="0.3940229"
                           z3="7.83981"
                           zFract="0.34612515"/>
                     <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"/>
                     <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="3.61523"
                           xFract="0.06723818"
                           y3="5.08231"
                           yFract="0.56657458"
                           z3="5.70238"
                           zFract="0.24994507"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93829"
                           xFract="0.06911496"
                           y3="7.3516"
                           yFract="0.81955444"
                           z3="5.85545"
                           zFract="0.24955459"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21909"
                           xFract="0.31847152"
                           y3="5.09073"
                           yFract="0.56751324"
                           z3="5.83301"
                           zFract="0.24857669"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50977"
                           xFract="0.31816955"
                           y3="7.34289"
                           yFract="0.81858345"
                           z3="6.01736"
                           zFract="0.24978309"/>
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                           id="a29"
                           x3="4.81052"
                           xFract="0.146167"
                           y3="5.74164"
                           yFract="0.64007652"
                           z3="7.81182"
                           zFract="0.34485413"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06895"
                           xFract="0.14285922"
                           y3="7.99179"
                           yFract="0.89092265"
                           z3="8.07952"
                           zFract="0.35008686"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36834"
                           xFract="0.39143557"
                           y3="5.77733"
                           yFract="0.64405523"
                           z3="7.97565"
                           zFract="0.34513842"/>
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                           id="a32"
                           x3="8.68951"
                           xFract="0.39502548"
                           y3="8.01248"
                           yFract="0.89322917"
                           z3="8.24567"
                           zFract="0.35032455"/>
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                           id="a33"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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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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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.23674"
                           xFract="0.56876546"
                           y3="0.61418"
                           yFract="0.06846863"
                           z3="5.69313"
                           zFract="0.24940681"/>
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                           xFract="0.56888061"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.84857"
                           zFract="0.24929018"/>
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                           id="a43"
                           x3="8.80506"
                           xFract="0.81880179"
                           y3="0.58229"
                           yFract="0.06491354"
                           z3="5.84695"
                           zFract="0.2493017"/>
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                           id="a44"
                           x3="10.09647"
                           xFract="0.81726541"
                           y3="2.85795"
                           yFract="0.31860352"
                           z3="5.99972"
                           zFract="0.24897776"/>
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                           xFract="0.64388843"
                           y3="1.26467"
                           yFract="0.14098508"
                           z3="7.88065"
                           zFract="0.34814033"/>
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                           xFract="0.64337306"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="8.08062"
                           zFract="0.35009839"/>
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                           xFract="0.89605841"
                           y3="1.27746"
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                           z3="7.98464"
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                           xFract="0.89193827"
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                           yFract="0.39124929"
                           z3="8.11897"
                           zFract="0.34450196"/>
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                           xFract="0.66843401"
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                           xFract="0.66843411"
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                           zFract="0.05000409"/>
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                           xFract="0.91843459"
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                           z3="2.0652"
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                           xFract="0.91843372"
                           y3="8.23857"
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                           z3="2.22348"
                           zFract="0.05000424"/>
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                           y3="8.91134"
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                           z3="4.28107"
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                           z3="4.28107"
                           zFract="0.15000386"/>
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                           z3="4.43935"
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                           y3="5.08326"
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                           yFract="0.81709742"
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                           z3="6.18382"
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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"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.80">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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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="1.04553"
                           xFract="0.06740715"
                           y3="0.60612"
                           yFract="0.0675701"
                           z3="5.36633"
                           zFract="0.24899108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35317"
                           xFract="0.06963977"
                           y3="2.84216"
                           yFract="0.31684325"
                           z3="5.52871"
                           zFract="0.24913959"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66375"
                           xFract="0.32053226"
                           y3="0.60547"
                           yFract="0.06749764"
                           z3="5.53399"
                           zFract="0.24934237"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91052"
                           xFract="0.31581693"
                           y3="2.86067"
                           yFract="0.31890674"
                           z3="5.69489"
                           zFract="0.24956473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21893"
                           xFract="0.142172"
                           y3="1.30233"
                           yFract="0.14518341"
                           z3="7.51399"
                           zFract="0.34570377"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50254"
                           xFract="0.14368661"
                           y3="3.50947"
                           yFract="0.39123479"
                           z3="7.79738"
                           zFract="0.35167545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8136"
                           xFract="0.39478654"
                           y3="1.26988"
                           yFract="0.14156589"
                           z3="7.71507"
                           zFract="0.34775185"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10442"
                           xFract="0.39378231"
                           y3="3.53493"
                           yFract="0.39407307"
                           z3="7.83962"
                           zFract="0.34611677"/>
                     <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"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61533"
                           xFract="0.06725063"
                           y3="5.08226"
                           yFract="0.56656901"
                           z3="5.70252"
                           zFract="0.24995147"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93822"
                           xFract="0.06909098"
                           y3="7.35191"
                           yFract="0.819589"
                           z3="5.85528"
                           zFract="0.24954626"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21893"
                           xFract="0.31843551"
                           y3="5.0911"
                           yFract="0.56755449"
                           z3="5.83295"
                           zFract="0.24857371"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5099"
                           xFract="0.3181649"
                           y3="7.3432"
                           yFract="0.81861801"
                           z3="6.01721"
                           zFract="0.24977513"/>
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                           id="a29"
                           x3="4.81037"
                           xFract="0.14612196"
                           y3="5.74219"
                           yFract="0.64013783"
                           z3="7.81208"
                           zFract="0.3448659"/>
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                           id="a30"
                           x3="6.06863"
                           xFract="0.1428144"
                           y3="7.99204"
                           yFract="0.89095052"
                           z3="8.07944"
                           zFract="0.35008359"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36859"
                           xFract="0.39145752"
                           y3="5.77737"
                           yFract="0.64405969"
                           z3="7.97553"
                           zFract="0.34513197"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68952"
                           xFract="0.39500535"
                           y3="8.01286"
                           yFract="0.89327153"
                           z3="8.24567"
                           zFract="0.35032389"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <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"/>
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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"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           zFract="0.05000413"/>
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                     <atom elementType="Cu"
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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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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60621"
                           yFract="0.06758013"
                           z3="5.36645"
                           zFract="0.24899639"/>
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                           xFract="0.06966451"
                           y3="2.84208"
                           yFract="0.31683433"
                           z3="5.52883"
                           zFract="0.24914478"/>
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                           y3="0.60567"
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                           z3="5.5340"
                           zFract="0.24934221"/>
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                           yFract="0.31890674"
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                           y3="1.30253"
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                           z3="7.51402"
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                           xFract="0.14367857"
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                           yFract="0.39124706"
                           z3="7.79758"
                           zFract="0.35168475"/>
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                           xFract="0.39479592"
                           y3="1.26992"
                           yFract="0.14157035"
                           z3="7.7150"
                           zFract="0.34774814"/>
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                           xFract="0.39375913"
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                           yFract="0.39411766"
                           z3="7.8395"
                           zFract="0.34611047"/>
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
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                           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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                           xFract="0.06724106"
                           y3="5.08238"
                           yFract="0.56658239"
                           z3="5.70269"
                           zFract="0.24995937"/>
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                           xFract="0.06908403"
                           y3="7.35207"
                           yFract="0.81960683"
                           z3="5.85509"
                           zFract="0.24953698"/>
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                           xFract="0.31841373"
                           y3="5.09144"
                           yFract="0.56759239"
                           z3="5.83312"
                           zFract="0.24858124"/>
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                           xFract="0.31814553"
                           y3="7.34334"
                           yFract="0.81863362"
                           z3="6.01741"
                           zFract="0.24978467"/>
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                           xFract="0.14606832"
                           y3="5.74286"
                           yFract="0.64021252"
                           z3="7.81272"
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                           y3="7.99205"
                           yFract="0.89095164"
                           z3="8.07956"
                           zFract="0.35008981"/>
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                           xFract="0.39142027"
                           y3="5.77771"
                           yFract="0.64409759"
                           z3="7.97531"
                           zFract="0.34512158"/>
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                           y3="8.01288"
                           yFract="0.89327376"
                           z3="8.24558"
                           zFract="0.35032005"/>
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                           y3="1.51089"
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="3.75345"
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                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.91843449"
                           y3="3.75345"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.80624"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                           yFract="0.49343384"
                           z3="4.1228"
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                           xFract="0.56876513"
                           y3="0.61436"
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                           zFract="0.24941094"/>
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                           z3="5.84893"
                           zFract="0.24930648"/>
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                           xFract="0.81876702"
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                           z3="5.84701"
                           zFract="0.24930424"/>
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                           z3="5.99959"
                           zFract="0.24897089"/>
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                           z3="7.8810"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.82">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04575"
                           xFract="0.06741231"
                           y3="0.60641"
                           yFract="0.06760243"
                           z3="5.36673"
                           zFract="0.24900883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35387"
                           xFract="0.06972132"
                           y3="2.84191"
                           yFract="0.31681538"
                           z3="5.52912"
                           zFract="0.24915732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66408"
                           xFract="0.3205264"
                           y3="0.60615"
                           yFract="0.06757344"
                           z3="5.53404"
                           zFract="0.24934264"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91032"
                           xFract="0.31579815"
                           y3="2.86066"
                           yFract="0.31890563"
                           z3="5.69468"
                           zFract="0.24955542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21882"
                           xFract="0.14212416"
                           y3="1.3030"
                           yFract="0.1452581"
                           z3="7.51409"
                           zFract="0.34570768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50246"
                           xFract="0.14365945"
                           y3="3.50982"
                           yFract="0.39127381"
                           z3="7.79805"
                           zFract="0.35170669"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81398"
                           xFract="0.39481495"
                           y3="1.27003"
                           yFract="0.14158261"
                           z3="7.71483"
                           zFract="0.34773919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10439"
                           xFract="0.39370722"
                           y3="3.53623"
                           yFract="0.39421799"
                           z3="7.83921"
                           zFract="0.34609536"/>
                     <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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                           id="a25"
                           x3="3.61522"
                           xFract="0.06721778"
                           y3="5.08266"
                           yFract="0.5666136"
                           z3="5.70308"
                           zFract="0.24997752"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93829"
                           xFract="0.06906887"
                           y3="7.35243"
                           yFract="0.81964697"
                           z3="5.85467"
                           zFract="0.24951643"/>
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                           id="a27"
                           x3="6.21883"
                           xFract="0.3183642"
                           y3="5.09221"
                           yFract="0.56767823"
                           z3="5.8335"
                           zFract="0.24859808"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5095"
                           xFract="0.31810069"
                           y3="7.34366"
                           yFract="0.81866929"
                           z3="6.01784"
                           zFract="0.24980522"/>
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                           id="a29"
                           x3="4.80979"
                           xFract="0.14594262"
                           y3="5.74441"
                           yFract="0.64038532"
                           z3="7.81416"
                           zFract="0.34496194"/>
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                           x3="6.06799"
                           xFract="0.14274976"
                           y3="7.99209"
                           yFract="0.89095609"
                           z3="8.07984"
                           zFract="0.35010422"/>
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                           x3="7.36796"
                           xFract="0.39133442"
                           y3="5.77849"
                           yFract="0.64418455"
                           z3="7.97482"
                           zFract="0.34509844"/>
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                           id="a32"
                           x3="8.68902"
                           xFract="0.39495257"
                           y3="8.01294"
                           yFract="0.89328045"
                           z3="8.24538"
                           zFract="0.35031153"/>
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                           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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                           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="6.23716"
                           xFract="0.56879106"
                           y3="0.61445"
                           yFract="0.06849872"
                           z3="5.69392"
                           zFract="0.2494424"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5227"
                           xFract="0.56883853"
                           y3="2.85137"
                           yFract="0.31786998"
                           z3="5.84927"
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                           z3="3.80624"
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                           z3="5.52918"
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                           z3="5.53404"
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                           z3="5.69465"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="7.3525"
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                           z3="5.85459"
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                           z3="5.83359"
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                     <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"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.84">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.04582"
                           xFract="0.06741464"
                           y3="0.60649"
                           yFract="0.06761135"
                           z3="5.3669"
                           zFract="0.24901651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35406"
                           xFract="0.06973857"
                           y3="2.84193"
                           yFract="0.31681761"
                           z3="5.5293"
                           zFract="0.24916523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66419"
                           xFract="0.32052703"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.53404"
                           zFract="0.24934202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91026"
                           xFract="0.31578791"
                           y3="2.86074"
                           yFract="0.31891454"
                           z3="5.69461"
                           zFract="0.24955216"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21875"
                           xFract="0.14210462"
                           y3="1.30323"
                           yFract="0.14528374"
                           z3="7.51422"
                           zFract="0.34571363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50262"
                           xFract="0.14366658"
                           y3="3.50997"
                           yFract="0.39129053"
                           z3="7.79827"
                           zFract="0.35171635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81417"
                           xFract="0.39482165"
                           y3="1.27024"
                           yFract="0.14160602"
                           z3="7.71481"
                           zFract="0.34773735"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10434"
                           xFract="0.3936674"
                           y3="3.53686"
                           yFract="0.39428822"
                           z3="7.83902"
                           zFract="0.34608549"/>
                     <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"/>
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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"
                           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="3.61524"
                           xFract="0.06720639"
                           y3="5.0829"
                           yFract="0.56664036"
                           z3="5.70346"
                           zFract="0.24999498"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9383"
                           xFract="0.06905873"
                           y3="7.35263"
                           yFract="0.81966926"
                           z3="5.85445"
                           zFract="0.24950569"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21865"
                           xFract="0.31832237"
                           y3="5.09265"
                           yFract="0.56772728"
                           z3="5.83377"
                           zFract="0.24861059"/>
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                           id="a28"
                           x3="7.50939"
                           xFract="0.31807284"
                           y3="7.34397"
                           yFract="0.81870385"
                           z3="6.01803"
                           zFract="0.24981398"/>
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                           id="a29"
                           x3="4.80965"
                           xFract="0.14589854"
                           y3="5.74496"
                           yFract="0.64044663"
                           z3="7.81446"
                           zFract="0.34497557"/>
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                           id="a30"
                           x3="6.06786"
                           xFract="0.14272275"
                           y3="7.99235"
                           yFract="0.89098508"
                           z3="8.08013"
                           zFract="0.35011783"/>
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                           id="a31"
                           x3="7.36769"
                           xFract="0.39128278"
                           y3="5.77895"
                           yFract="0.64423583"
                           z3="7.97463"
                           zFract="0.3450895"/>
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                           id="a32"
                           x3="8.68874"
                           xFract="0.39492051"
                           y3="8.01303"
                           yFract="0.89329048"
                           z3="8.24525"
                           zFract="0.35030605"/>
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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"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <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="6.23744"
                           xFract="0.56880924"
                           y3="0.61461"
                           yFract="0.06851656"
                           z3="5.69425"
                           zFract="0.24945688"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52273"
                           xFract="0.56882477"
                           y3="2.85167"
                           yFract="0.31790342"
                           z3="5.84941"
                           zFract="0.24932775"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80433"
                           xFract="0.8186968"
                           y3="0.58291"
                           yFract="0.06498265"
                           z3="5.84736"
                           zFract="0.24932211"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09644"
                           xFract="0.81720642"
                           y3="2.85896"
                           yFract="0.31871611"
                           z3="5.99963"
                           zFract="0.24897192"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.86">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04573"
                           xFract="0.06740205"
                           y3="0.60656"
                           yFract="0.06761915"
                           z3="5.36688"
                           zFract="0.24901571"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35378"
                           xFract="0.0696904"
                           y3="2.84231"
                           yFract="0.31685997"
                           z3="5.52928"
                           zFract="0.24916446"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66421"
                           xFract="0.32053785"
                           y3="0.60617"
                           yFract="0.06757567"
                           z3="5.53402"
                           zFract="0.24934128"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91041"
                           xFract="0.31578964"
                           y3="2.86097"
                           yFract="0.31894018"
                           z3="5.69466"
                           zFract="0.2495537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21868"
                           xFract="0.14210174"
                           y3="1.30316"
                           yFract="0.14527593"
                           z3="7.51437"
                           zFract="0.34572102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5030"
                           xFract="0.14369498"
                           y3="3.51012"
                           yFract="0.39130726"
                           z3="7.79818"
                           zFract="0.35171076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81427"
                           xFract="0.39481077"
                           y3="1.27061"
                           yFract="0.14164727"
                           z3="7.71509"
                           zFract="0.34774964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10426"
                           xFract="0.39364412"
                           y3="3.53714"
                           yFract="0.39431944"
                           z3="7.83887"
                           zFract="0.34607818"/>
                     <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="3.61534"
                           xFract="0.06720828"
                           y3="5.08304"
                           yFract="0.56665596"
                           z3="5.70375"
                           zFract="0.25000813"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93826"
                           xFract="0.06905209"
                           y3="7.35268"
                           yFract="0.81967484"
                           z3="5.8546"
                           zFract="0.2495128"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21836"
                           xFract="0.31829933"
                           y3="5.09256"
                           yFract="0.56771725"
                           z3="5.8337"
                           zFract="0.24860828"/>
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                           id="a28"
                           x3="7.50956"
                           xFract="0.31806873"
                           y3="7.34434"
                           yFract="0.81874509"
                           z3="6.01773"
                           zFract="0.24979872"/>
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                           id="a29"
                           x3="4.80984"
                           xFract="0.14595578"
                           y3="5.74426"
                           yFract="0.6403686"
                           z3="7.81319"
                           zFract="0.34491631"/>
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                           x3="6.06806"
                           xFract="0.14270266"
                           y3="7.99306"
                           yFract="0.89106423"
                           z3="8.08041"
                           zFract="0.35012927"/>
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                           id="a31"
                           x3="7.36777"
                           xFract="0.39128829"
                           y3="5.77899"
                           yFract="0.64424029"
                           z3="7.97488"
                           zFract="0.34510099"/>
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                           id="a32"
                           x3="8.68862"
                           xFract="0.39489281"
                           y3="8.01332"
                           yFract="0.89332281"
                           z3="8.24525"
                           zFract="0.35030592"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           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="6.23757"
                           xFract="0.5687996"
                           y3="0.61501"
                           yFract="0.06856115"
                           z3="5.69395"
                           zFract="0.24944169"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52278"
                           xFract="0.56881905"
                           y3="2.85186"
                           yFract="0.3179246"
                           z3="5.84928"
                           zFract="0.24932116"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8045"
                           xFract="0.81871601"
                           y3="0.58286"
                           yFract="0.06497708"
                           z3="5.84728"
                           zFract="0.24931793"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0965"
                           xFract="0.81720667"
                           y3="2.85906"
                           yFract="0.31872726"
                           z3="5.99996"
                           zFract="0.24898714"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38851"
                           xFract="0.6438867"
                           y3="1.26632"
                           yFract="0.14116902"
                           z3="7.88199"
                           zFract="0.34819807"/>
                     <atom elementType="Cu"
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                           x3="8.67351"
                           xFract="0.6431895"
                           y3="3.51571"
                           yFract="0.39193043"
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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"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
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               <molecule id="calculation.position.88">
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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"
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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="1.04568"
                           xFract="0.06739388"
                           y3="0.60662"
                           yFract="0.06762584"
                           z3="5.36685"
                           zFract="0.24901433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35359"
                           xFract="0.06965815"
                           y3="2.84256"
                           yFract="0.31688784"
                           z3="5.52926"
                           zFract="0.24916364"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66421"
                           xFract="0.32054174"
                           y3="0.6061"
                           yFract="0.06756787"
                           z3="5.53404"
                           zFract="0.24934234"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9105"
                           xFract="0.31579056"
                           y3="2.86111"
                           yFract="0.31895579"
                           z3="5.69469"
                           zFract="0.24955463"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21866"
                           xFract="0.14209703"
                           y3="1.30321"
                           yFract="0.14528151"
                           z3="7.51442"
                           zFract="0.34572335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50317"
                           xFract="0.14370531"
                           y3="3.51023"
                           yFract="0.39131952"
                           z3="7.79814"
                           zFract="0.3517082"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8143"
                           xFract="0.39479923"
                           y3="1.27087"
                           yFract="0.14167625"
                           z3="7.71526"
                           zFract="0.34775714"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10428"
                           xFract="0.39363939"
                           y3="3.53726"
                           yFract="0.39433282"
                           z3="7.83878"
                           zFract="0.34607368"/>
                     <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="3.61535"
                           xFract="0.06720536"
                           y3="5.08311"
                           yFract="0.56666377"
                           z3="5.70384"
                           zFract="0.25001223"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93826"
                           xFract="0.06904931"
                           y3="7.35273"
                           yFract="0.81968041"
                           z3="5.85474"
                           zFract="0.24951931"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21825"
                           xFract="0.31829314"
                           y3="5.09248"
                           yFract="0.56770833"
                           z3="5.83355"
                           zFract="0.24860166"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50964"
                           xFract="0.31806313"
                           y3="7.34458"
                           yFract="0.81877185"
                           z3="6.01752"
                           zFract="0.24978819"/>
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                           id="a29"
                           x3="4.80995"
                           xFract="0.1459864"
                           y3="5.7439"
                           yFract="0.64032846"
                           z3="7.81247"
                           zFract="0.34488265"/>
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                           id="a30"
                           x3="6.06817"
                           xFract="0.14268886"
                           y3="7.9935"
                           yFract="0.89111328"
                           z3="8.08063"
                           zFract="0.35013859"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3678"
                           xFract="0.39128675"
                           y3="5.77907"
                           yFract="0.64424921"
                           z3="7.97502"
                           zFract="0.34510737"/>
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                           id="a32"
                           x3="8.68858"
                           xFract="0.39487561"
                           y3="8.01356"
                           yFract="0.89334956"
                           z3="8.24529"
                           zFract="0.35030752"/>
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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"/>
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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="6.23763"
                           xFract="0.5687904"
                           y3="0.61528"
                           yFract="0.06859125"
                           z3="5.69376"
                           zFract="0.24943211"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52283"
                           xFract="0.56881722"
                           y3="2.85198"
                           yFract="0.31793798"
                           z3="5.84921"
                           zFract="0.24931752"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80463"
                           xFract="0.81872802"
                           y3="0.58287"
                           yFract="0.06497819"
                           z3="5.84722"
                           zFract="0.24931471"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09649"
                           xFract="0.81720237"
                           y3="2.85912"
                           yFract="0.31873395"
                           z3="6.00009"
                           zFract="0.2489932"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38842"
                           xFract="0.64387745"
                           y3="1.26633"
                           yFract="0.14117014"
                           z3="7.88232"
                           zFract="0.34821387"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67372"
                           xFract="0.64320646"
                           y3="3.51577"
                           yFract="0.39193712"
                           z3="8.08268"
                           zFract="0.3501952"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00308"
                           xFract="0.89590376"
                           y3="1.27927"
                           yFract="0.14261268"
                           z3="7.98421"
                           zFract="0.3454517"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24352"
                           xFract="0.8918832"
                           y3="3.51094"
                           yFract="0.39139867"
                           z3="8.11855"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
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                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" 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"/>
                     <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="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <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 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04556"
                           xFract="0.06737173"
                           y3="0.60681"
                           yFract="0.06764702"
                           z3="5.36674"
                           zFract="0.24900918"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35314"
                           xFract="0.06958356"
                           y3="2.84312"
                           yFract="0.31695027"
                           z3="5.52917"
                           zFract="0.24915976"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66419"
                           xFract="0.32054258"
                           y3="0.60605"
                           yFract="0.06756229"
                           z3="5.53418"
                           zFract="0.24934909"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91065"
                           xFract="0.31578785"
                           y3="2.86142"
                           yFract="0.31899035"
                           z3="5.69475"
                           zFract="0.2495565"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21866"
                           xFract="0.14207759"
                           y3="1.30356"
                           yFract="0.14532053"
                           z3="7.51442"
                           zFract="0.34572277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50335"
                           xFract="0.14370605"
                           y3="3.51053"
                           yFract="0.39135296"
                           z3="7.79806"
                           zFract="0.3517034"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8143"
                           xFract="0.39476536"
                           y3="1.27148"
                           yFract="0.14174426"
                           z3="7.71567"
                           zFract="0.34777545"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10449"
                           xFract="0.39365191"
                           y3="3.5374"
                           yFract="0.39434842"
                           z3="7.83862"
                           zFract="0.3460653"/>
                     <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="3.61519"
                           xFract="0.06718489"
                           y3="5.0832"
                           yFract="0.5666738"
                           z3="5.70381"
                           zFract="0.25001113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93832"
                           xFract="0.06904678"
                           y3="7.35288"
                           yFract="0.81969713"
                           z3="5.85521"
                           zFract="0.24954105"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21821"
                           xFract="0.31830427"
                           y3="5.09221"
                           yFract="0.56767823"
                           z3="5.83293"
                           zFract="0.24857299"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50977"
                           xFract="0.31804516"
                           y3="7.34513"
                           yFract="0.81883316"
                           z3="6.01701"
                           zFract="0.24976285"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81017"
                           xFract="0.1460421"
                           y3="5.74328"
                           yFract="0.64025935"
                           z3="7.81111"
                           zFract="0.34481892"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0684"
                           xFract="0.14265667"
                           y3="7.99448"
                           yFract="0.89122253"
                           z3="8.08121"
                           zFract="0.35016364"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36783"
                           xFract="0.39127077"
                           y3="5.77941"
                           yFract="0.64428711"
                           z3="7.97529"
                           zFract="0.34511944"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6886"
                           xFract="0.39484034"
                           y3="8.01423"
                           yFract="0.89342426"
                           z3="8.24548"
                           zFract="0.3503153"/>
                     <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="6.23768"
                           xFract="0.56875636"
                           y3="0.61598"
                           yFract="0.06866929"
                           z3="5.69327"
                           zFract="0.24940769"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52302"
                           xFract="0.56882059"
                           y3="2.85225"
                           yFract="0.31796808"
                           z3="5.84906"
                           zFract="0.24930945"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80498"
                           xFract="0.81875519"
                           y3="0.58299"
                           yFract="0.06499157"
                           z3="5.84707"
                           zFract="0.24930642"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09635"
                           xFract="0.81718328"
                           y3="2.85922"
                           yFract="0.31874509"
                           z3="6.00021"
                           zFract="0.24899909"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38816"
                           xFract="0.64385065"
                           y3="1.26636"
                           yFract="0.14117348"
                           z3="7.88328"
                           zFract="0.34825984"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67427"
                           xFract="0.64325907"
                           y3="3.51578"
                           yFract="0.39193823"
                           z3="8.08269"
                           zFract="0.35019407"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00307"
                           xFract="0.89591057"
                           y3="1.27913"
                           yFract="0.14259708"
                           z3="7.98446"
                           zFract="0.34546375"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24322"
                           xFract="0.89185364"
                           y3="3.51095"
                           yFract="0.39139978"
                           z3="8.11895"
                           zFract="0.34449905"/>
                     <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"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <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="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"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <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="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <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="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <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="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
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                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
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                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
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                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
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                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
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                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
                           zFract="0.34483592"/>
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                           xFract="0.89193316"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.43837"
                           zFract="0.35206977"/>
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                           x3="13.83933"
                           xFract="0.89343294"
                           y3="8.00163"
                           yFract="0.89201961"
                           z3="8.5474"
                           zFract="0.34970925"/>
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                           x3="4.28728"
                           xFract="0.04227672"
                           y3="6.70167"
                           yFract="0.74710041"
                           z3="9.95233"
                           zFract="0.44568476"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="2.10558"
                           xFract="0.20745374"
                           y3="-0.07057"
                           yFract="-0.00786713"
                           z3="9.53321"
                           zFract="0.44352913"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.1898"
                           xFract="0.51349673"
                           y3="5.0092"
                           yFract="0.5584243"
                           z3="10.11151"
                           zFract="0.44475587"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.79728"
                           xFract="0.6215454"
                           y3="7.60238"
                           yFract="0.84751133"
                           z3="10.5411"
                           zFract="0.45315605"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.67562"
                           xFract="0.7622517"
                           y3="1.37532"
                           yFract="0.15332031"
                           z3="10.01513"
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                           x3="12.0108"
                           xFract="0.93699697"
                           y3="4.03416"
                           yFract="0.4497271"
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-94.88020207</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-94.79981892</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-94.85340769</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1883</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2782547E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.04561"
                        xFract="0.06737546"
                        y3="0.60683"
                        yFract="0.06764925"
                        z3="5.36676"
                        zFract="0.24900994"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35328"
                        xFract="0.06961042"
                        y3="2.84288"
                        yFract="0.31692352"
                        z3="5.52919"
                        zFract="0.2491607"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66417"
                        xFract="0.32052843"
                        y3="0.60627"
                        yFract="0.06758682"
                        z3="5.5342"
                        zFract="0.24934972"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91051"
                        xFract="0.3157832"
                        y3="2.86126"
                        yFract="0.31897251"
                        z3="5.69471"
                        zFract="0.24955529"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21872"
                        xFract="0.1420784"
                        y3="1.30365"
                        yFract="0.14533056"
                        z3="7.51424"
                        zFract="0.34571396"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50313"
                        xFract="0.14368756"
                        y3="3.51048"
                        yFract="0.39134739"
                        z3="7.79804"
                        zFract="0.35170318"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81422"
                        xFract="0.39476929"
                        y3="1.27127"
                        yFract="0.14172085"
                        z3="7.71536"
                        zFract="0.34776141"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10462"
                        xFract="0.39367059"
                        y3="3.53729"
                        yFract="0.39433616"
                        z3="7.83866"
                        zFract="0.34606699"/>
                  <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="3.61512"
                        xFract="0.06718202"
                        y3="5.08313"
                        yFract="0.566666"
                        z3="5.70356"
                        zFract="0.24999966"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93838"
                        xFract="0.0690498"
                        y3="7.35293"
                        yFract="0.81970271"
                        z3="5.85511"
                        zFract="0.24953608"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21843"
                        xFract="0.31831721"
                        y3="5.09236"
                        yFract="0.56769496"
                        z3="5.83297"
                        zFract="0.24857399"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.5096"
                        xFract="0.3180415"
                        y3="7.3449"
                        yFract="0.81880752"
                        z3="6.01724"
                        zFract="0.24977457"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.81005"
                        xFract="0.14600051"
                        y3="5.74382"
                        yFract="0.64031955"
                        z3="7.81184"
                        zFract="0.34485279"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.06825"
                        xFract="0.14266605"
                        y3="7.99405"
                        yFract="0.8911746"
                        z3="8.08104"
                        zFract="0.35015677"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.36773"
                        xFract="0.39125444"
                        y3="5.77953"
                        yFract="0.64430049"
                        z3="7.97502"
                        zFract="0.3451068"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68868"
                        xFract="0.39485474"
                        y3="8.01411"
                        yFract="0.89341088"
                        z3="8.24551"
                        zFract="0.35031668"/>
                  <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="6.23769"
                        xFract="0.56876844"
                        y3="0.61578"
                        yFract="0.06864699"
                        z3="5.6935"
                        zFract="0.24941884"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.5230"
                        xFract="0.5688231"
                        y3="2.85217"
                        yFract="0.31795916"
                        z3="5.84916"
                        zFract="0.24931435"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.80481"
                        xFract="0.81873598"
                        y3="0.58304"
                        yFract="0.06499715"
                        z3="5.84717"
                        zFract="0.24931154"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09632"
                        xFract="0.81718149"
                        y3="2.8592"
                        yFract="0.31874287"
                        z3="6.00004"
                        zFract="0.2489912"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.38828"
                        xFract="0.64385947"
                        y3="1.26641"
                        yFract="0.14117905"
                        z3="7.88306"
                        zFract="0.34824904"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.67406"
                        xFract="0.64324433"
                        y3="3.51568"
                        yFract="0.39192708"
                        z3="8.08264"
                        zFract="0.35019249"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="10.00302"
                        xFract="0.89590518"
                        y3="1.27914"
                        yFract="0.14259819"
                        z3="7.98445"
                        zFract="0.34546341"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24344"
                        xFract="0.89186935"
                        y3="3.51105"
                        yFract="0.39141093"
                        z3="8.11904"
                        zFract="0.34450249"/>
                  <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="8.82496"
                        xFract="0.57071435"
                        y3="5.08447"
                        yFract="0.56681538"
                        z3="6.02263"
                        zFract="0.25000838"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.07098"
                        xFract="0.56644185"
                        y3="7.33039"
                        yFract="0.81718995"
                        z3="6.18254"
                        zFract="0.25020174"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.38204"
                        xFract="0.81576256"
                        y3="5.12284"
                        yFract="0.57109286"
                        z3="6.18351"
                        zFract="0.25015124"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.69267"
                        xFract="0.82058209"
                        y3="7.3175"
                        yFract="0.81575298"
                        z3="6.3420"
                        zFract="0.25017682"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.9546"
                        xFract="0.6414313"
                        y3="5.7774"
                        yFract="0.64406304"
                        z3="8.29322"
                        zFract="0.35264891"/>
                  <atom elementType="Cu"
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                        x3="11.26996"
                        xFract="0.64443571"
                        y3="8.01298"
                        yFract="0.89328491"
                        z3="8.2872"
                        zFract="0.34483592"/>
                  <atom elementType="Cu"
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                        x3="12.5366"
                        xFract="0.89193316"
                        y3="5.76094"
                        yFract="0.64222808"
                        z3="8.43837"
                        zFract="0.35206977"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.83933"
                        xFract="0.89343294"
                        y3="8.00163"
                        yFract="0.89201961"
                        z3="8.5474"
                        zFract="0.34970925"/>
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                        x3="4.28728"
                        xFract="0.04227672"
                        y3="6.70167"
                        yFract="0.74710041"
                        z3="9.95233"
                        zFract="0.44568476"/>
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                        id="a66"
                        x3="2.10558"
                        xFract="0.20745374"
                        y3="-0.07057"
                        yFract="-0.00786713"
                        z3="9.53321"
                        zFract="0.44352913"/>
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                        x3="8.1898"
                        xFract="0.51349673"
                        y3="5.0092"
                        yFract="0.5584243"
                        z3="10.11151"
                        zFract="0.44475587"/>
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                        x3="10.79728"
                        xFract="0.6215454"
                        y3="7.60238"
                        yFract="0.84751133"
                        z3="10.5411"
                        zFract="0.45315605"/>
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                        y3="1.37532"
                        yFract="0.15332031"
                        z3="10.01513"
                        zFract="0.44487874"/>
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                        yFract="0.4497271"
                        z3="10.32428"
                        zFract="0.44539077"/>
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                  <bond atomRefs2="a34 a36" order="S"/>
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                  <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"/>
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                  <bond atomRefs2="a36 a51" order="S"/>
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                  <bond atomRefs2="a48 a70" 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"/>
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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"/>
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                  <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"/>
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                  <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 a67" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
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                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="Br7Cu64">
                  <atomArray count="7 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4626.271999999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
