<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-04T17:41:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.07630587"
                        xFract="0.0710324"
                        y3="0.59440919"
                        yFract="0.06626458"
                        z3="5.3670558"
                        zFract="0.24895606"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35284419"
                        xFract="0.06926501"
                        y3="2.84834148"
                        yFract="0.31753236"
                        z3="5.52532954"
                        zFract="0.24897082"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64652952"
                        xFract="0.31842901"
                        y3="0.61336895"
                        yFract="0.06837821"
                        z3="5.51543897"
                        zFract="0.24850419"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92904513"
                        xFract="0.31761221"
                        y3="2.86058792"
                        yFract="0.31889759"
                        z3="5.73679949"
                        zFract="0.25148743"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20127336"
                        xFract="0.14101267"
                        y3="1.29247165"
                        yFract="0.1440844"
                        z3="7.54288485"
                        zFract="0.34713356"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52406795"
                        xFract="0.14427161"
                        y3="3.53640975"
                        yFract="0.39423803"
                        z3="7.73561555"
                        zFract="0.34865617"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80223029"
                        xFract="0.39224154"
                        y3="1.29591864"
                        yFract="0.14446867"
                        z3="7.72961158"
                        zFract="0.3484268"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08438063"
                        xFract="0.39277583"
                        y3="3.51817145"
                        yFract="0.39220483"
                        z3="7.88836603"
                        zFract="0.34850094"/>
                  <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="3.6441438"
                        xFract="0.06890942"
                        y3="5.10254557"
                        yFract="0.56883044"
                        z3="5.69572889"
                        zFract="0.24951425"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.91052357"
                        xFract="0.06645873"
                        y3="7.35109939"
                        yFract="0.81949863"
                        z3="5.84892994"
                        zFract="0.24932813"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22130187"
                        xFract="0.31826963"
                        y3="5.0982159"
                        yFract="0.56834777"
                        z3="5.84857474"
                        zFract="0.24929168"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51251936"
                        xFract="0.31945882"
                        y3="7.32445876"
                        yFract="0.81652874"
                        z3="6.02855583"
                        zFract="0.25033382"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79593665"
                        xFract="0.14354459"
                        y3="5.76347859"
                        yFract="0.64251108"
                        z3="7.85655579"
                        zFract="0.34696901"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.10274029"
                        xFract="0.14351853"
                        y3="8.03873682"
                        yFract="0.89615627"
                        z3="8.03095475"
                        zFract="0.34762112"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.41096133"
                        xFract="0.39633222"
                        y3="5.76334368"
                        yFract="0.64249604"
                        z3="8.07057249"
                        zFract="0.34951435"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68956139"
                        xFract="0.39654031"
                        y3="7.9852906"
                        yFract="0.8901981"
                        z3="8.20192086"
                        zFract="0.34830706"/>
                  <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="6.22061652"
                        xFract="0.56673202"
                        y3="0.62273137"
                        yFract="0.06942193"
                        z3="5.69516238"
                        zFract="0.24953488"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.51914985"
                        xFract="0.56919413"
                        y3="2.83878647"
                        yFract="0.31646717"
                        z3="5.84648819"
                        zFract="0.24922184"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.80780185"
                        xFract="0.81795965"
                        y3="0.6022281"
                        yFract="0.06713623"
                        z3="5.83442068"
                        zFract="0.24866974"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10667405"
                        xFract="0.81707412"
                        y3="2.87915712"
                        yFract="0.32096768"
                        z3="6.01067043"
                        zFract="0.24942921"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.40864611"
                        xFract="0.64383481"
                        y3="1.30230599"
                        yFract="0.14518073"
                        z3="7.87282856"
                        zFract="0.34764791"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.73182703"
                        xFract="0.64901529"
                        y3="3.51231362"
                        yFract="0.3915518"
                        z3="8.02785707"
                        zFract="0.34744843"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="10.0014456"
                        xFract="0.89481498"
                        y3="1.29603167"
                        yFract="0.14448127"
                        z3="7.956198"
                        zFract="0.34410767"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24848522"
                        xFract="0.89219306"
                        y3="3.51400307"
                        yFract="0.39174014"
                        z3="8.18982494"
                        zFract="0.34782048"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
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                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
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                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.79095413"
                        xFract="0.56692708"
                        y3="5.09347594"
                        yFract="0.56781936"
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                  <atom elementType="Cu"
                        id="a58"
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                        y3="7.36508812"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="11.4056761"
                        xFract="0.81960237"
                        y3="5.09483708"
                        yFract="0.5679711"
                        z3="6.13641586"
                        zFract="0.24790934"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68921501"
                        xFract="0.81945182"
                        y3="7.33183957"
                        yFract="0.81735155"
                        z3="6.34340616"
                        zFract="0.25022914"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97246211"
                        xFract="0.64294742"
                        y3="5.78119087"
                        yFract="0.64448564"
                        z3="8.10984192"
                        zFract="0.34394484"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.24181125"
                        xFract="0.64305784"
                        y3="7.9887933"
                        yFract="0.89058858"
                        z3="8.3560723"
                        zFract="0.34820484"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.53679737"
                        xFract="0.89051208"
                        y3="5.78687432"
                        yFract="0.64511923"
                        z3="8.33797863"
                        zFract="0.34729248"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 79.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 5</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                           z3="1.43209"
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                           z3="1.43209"
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                           z3="1.59037"
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                           y3="2.18366"
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                           z3="3.48969"
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                           z3="3.64797"
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                           z3="3.80624"
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                           z3="5.36706"
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                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
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                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
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                           z3="5.7368"
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                           yFract="0.14408422"
                           z3="7.54288"
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                           z3="7.73562"
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                           id="a15"
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                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
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                           z3="7.88837"
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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 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 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 a49" 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="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 a51" order="S"/>
                     <bond atomRefs2="a40 a53" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
                           z3="6.01067"
                           zFract="0.2494292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40865"
                           xFract="0.64383496"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73183"
                           xFract="0.64901578"
                           y3="3.51231"
                           yFract="0.3915514"
                           z3="8.02786"
                           zFract="0.34744857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00145"
                           xFract="0.8948155"
                           y3="1.29603"
                           yFract="0.14448108"
                           z3="7.9562"
                           zFract="0.34410775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24849"
                           xFract="0.89219369"
                           y3="3.5140"
                           yFract="0.3917398"
                           z3="8.18982"
                           zFract="0.34782024"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79095"
                           xFract="0.56692645"
                           y3="5.09348"
                           yFract="0.56781981"
                           z3="5.98851"
                           zFract="0.24848273"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10636"
                           xFract="0.56793491"
                           y3="7.36509"
                           yFract="0.8210583"
                           z3="6.17204"
                           zFract="0.24954662"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40568"
                           xFract="0.81960259"
                           y3="5.09484"
                           yFract="0.56797143"
                           z3="6.13642"
                           zFract="0.24790952"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68921"
                           xFract="0.81945131"
                           y3="7.33184"
                           yFract="0.8173516"
                           z3="6.34341"
                           zFract="0.25022933"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97246"
                           xFract="0.64294726"
                           y3="5.78119"
                           yFract="0.64448554"
                           z3="8.10984"
                           zFract="0.34394476"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24181"
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                  <formula concise="Br5Cu64">
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                     <scalar units="unit:dalton">4466.463999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           z3="1.43209"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.59441"
                           yFract="0.06626467"
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                           yFract="0.3175322"
                           z3="5.52533"
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                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
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                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
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                           y3="1.29247"
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                           z3="7.54288"
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                           yFract="0.39423806"
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                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
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                           yFract="0.39220467"
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                           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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                           yFract="0.91843362"
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                     <bond atomRefs2="a43 a44" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
                           z3="6.01067"
                           zFract="0.2494292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40865"
                           xFract="0.64383496"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73183"
                           xFract="0.64901578"
                           y3="3.51231"
                           yFract="0.3915514"
                           z3="8.02786"
                           zFract="0.34744857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00145"
                           xFract="0.8948155"
                           y3="1.29603"
                           yFract="0.14448108"
                           z3="7.9562"
                           zFract="0.34410775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24849"
                           xFract="0.89219369"
                           y3="3.5140"
                           yFract="0.3917398"
                           z3="8.18982"
                           zFract="0.34782024"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79095"
                           xFract="0.56692645"
                           y3="5.09348"
                           yFract="0.56781981"
                           z3="5.98851"
                           zFract="0.24848273"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10636"
                           xFract="0.56793491"
                           y3="7.36509"
                           yFract="0.8210583"
                           z3="6.17204"
                           zFract="0.24954662"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40568"
                           xFract="0.81960259"
                           y3="5.09484"
                           yFract="0.56797143"
                           z3="6.13642"
                           zFract="0.24790952"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68921"
                           xFract="0.81945131"
                           y3="7.33184"
                           yFract="0.8173516"
                           z3="6.34341"
                           zFract="0.25022933"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97246"
                           xFract="0.64294726"
                           y3="5.78119"
                           yFract="0.64448554"
                           z3="8.10984"
                           zFract="0.34394476"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24181"
                           xFract="0.6430579"
                           y3="7.98879"
                           yFract="0.89058821"
                           z3="8.35607"
                           zFract="0.34820474"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5368"
                           xFract="0.89051257"
                           y3="5.78687"
                           yFract="0.64511875"
                           z3="8.33798"
                           zFract="0.34729254"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8710"
                           xFract="0.89541811"
                           y3="8.02101"
                           yFract="0.89418009"
                           z3="8.55355"
                           zFract="0.34987547"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.20586"
                           xFract="0.11792606"
                           y3="6.93838"
                           yFract="0.77348878"
                           z3="10.02943"
                           zFract="0.44627409"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.30004"
                           xFract="0.29362577"
                           y3="0.45688"
                           yFract="0.05093286"
                           z3="9.65174"
                           zFract="0.44479024"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.38371"
                           xFract="0.49774961"
                           y3="3.88959"
                           yFract="0.43361047"
                           z3="10.05022"
                           zFract="0.44606193"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.27971"
                           xFract="0.70025723"
                           y3="8.76545"
                           yFract="0.97717006"
                           z3="10.49803"
                           zFract="0.4449053"/>
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                  <formula concise="Br5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.06626467"
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                           y3="2.84834"
                           yFract="0.3175322"
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                           zFract="0.24897086"/>
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                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
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                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
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                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
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                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
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                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
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                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
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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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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.56883093"
                           z3="5.69573"
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                           z3="5.84893"
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                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
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                           y3="7.32446"
                           yFract="0.81652888"
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                           xFract="0.14354484"
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                           yFract="0.64251124"
                           z3="7.85656"
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                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
                           z3="6.01067"
                           zFract="0.2494292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40865"
                           xFract="0.64383496"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73183"
                           xFract="0.64901578"
                           y3="3.51231"
                           yFract="0.3915514"
                           z3="8.02786"
                           zFract="0.34744857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00145"
                           xFract="0.8948155"
                           y3="1.29603"
                           yFract="0.14448108"
                           z3="7.9562"
                           zFract="0.34410775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24849"
                           xFract="0.89219369"
                           y3="3.5140"
                           yFract="0.3917398"
                           z3="8.18982"
                           zFract="0.34782024"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79095"
                           xFract="0.56692645"
                           y3="5.09348"
                           yFract="0.56781981"
                           z3="5.98851"
                           zFract="0.24848273"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10636"
                           xFract="0.56793491"
                           y3="7.36509"
                           yFract="0.8210583"
                           z3="6.17204"
                           zFract="0.24954662"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40568"
                           xFract="0.81960259"
                           y3="5.09484"
                           yFract="0.56797143"
                           z3="6.13642"
                           zFract="0.24790952"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68921"
                           xFract="0.81945131"
                           y3="7.33184"
                           yFract="0.8173516"
                           z3="6.34341"
                           zFract="0.25022933"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97246"
                           xFract="0.64294726"
                           y3="5.78119"
                           yFract="0.64448554"
                           z3="8.10984"
                           zFract="0.34394476"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24181"
                           xFract="0.6430579"
                           y3="7.98879"
                           yFract="0.89058821"
                           z3="8.35607"
                           zFract="0.34820474"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5368"
                           xFract="0.89051257"
                           y3="5.78687"
                           yFract="0.64511875"
                           z3="8.33798"
                           zFract="0.34729254"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8710"
                           xFract="0.89541811"
                           y3="8.02101"
                           yFract="0.89418009"
                           z3="8.55355"
                           zFract="0.34987547"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.20586"
                           xFract="0.11848137"
                           y3="6.92838"
                           yFract="0.77237398"
                           z3="10.03943"
                           zFract="0.44676228"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.30004"
                           xFract="0.29362577"
                           y3="0.45688"
                           yFract="0.05093286"
                           z3="9.65174"
                           zFract="0.44479024"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.38371"
                           xFract="0.49774961"
                           y3="3.88959"
                           yFract="0.43361047"
                           z3="10.05022"
                           zFract="0.44606193"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.27971"
                           xFract="0.70025723"
                           y3="8.76545"
                           yFract="0.97717006"
                           z3="10.49803"
                           zFract="0.4449053"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="12.34936"
                           xFract="0.95698821"
                           y3="4.2635"
                           yFract="0.47529386"
                           z3="10.34059"
                           zFract="0.44479984"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <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"/>
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                           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="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
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                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
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                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
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                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
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                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
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                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           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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                           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="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
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                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
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                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
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                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
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                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
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                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
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                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
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                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
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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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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           z3="3.96452"
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                           yFract="0.49343384"
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                           z3="5.84649"
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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"
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                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           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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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
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                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
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                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
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                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
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                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
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                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
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                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
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                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
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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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                           id="a19"
                           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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                           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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                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
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                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
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                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
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                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
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                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
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                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
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                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
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                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
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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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                           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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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           z3="4.1228"
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                           z3="5.84649"
                           zFract="0.24922192"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" 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 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.10">
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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="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
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                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
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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"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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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="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
                           z3="6.01067"
                           zFract="0.2494292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40865"
                           xFract="0.64383496"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73183"
                           xFract="0.64901578"
                           y3="3.51231"
                           yFract="0.3915514"
                           z3="8.02786"
                           zFract="0.34744857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00145"
                           xFract="0.8948155"
                           y3="1.29603"
                           yFract="0.14448108"
                           z3="7.9562"
                           zFract="0.34410775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24849"
                           xFract="0.89219369"
                           y3="3.5140"
                           yFract="0.3917398"
                           z3="8.18982"
                           zFract="0.34782024"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
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                           z3="2.0652"
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" 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"/>
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                     <bond atomRefs2="a38 a53" 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 a51" order="S"/>
                     <bond atomRefs2="a40 a53" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
                           z3="6.01067"
                           zFract="0.2494292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40865"
                           xFract="0.64383496"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73183"
                           xFract="0.64901578"
                           y3="3.51231"
                           yFract="0.3915514"
                           z3="8.02786"
                           zFract="0.34744857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00145"
                           xFract="0.8948155"
                           y3="1.29603"
                           yFract="0.14448108"
                           z3="7.9562"
                           zFract="0.34410775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24849"
                           xFract="0.89219369"
                           y3="3.5140"
                           yFract="0.3917398"
                           z3="8.18982"
                           zFract="0.34782024"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79095"
                           xFract="0.56692645"
                           y3="5.09348"
                           yFract="0.56781981"
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                  <formula concise="Br5Cu64">
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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="0.49343384"
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                           z3="5.7368"
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" 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="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 a51" order="S"/>
                     <bond atomRefs2="a40 a53" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
                           z3="6.01067"
                           zFract="0.2494292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40865"
                           xFract="0.64383496"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73183"
                           xFract="0.64901578"
                           y3="3.51231"
                           yFract="0.3915514"
                           z3="8.02786"
                           zFract="0.34744857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00145"
                           xFract="0.8948155"
                           y3="1.29603"
                           yFract="0.14448108"
                           z3="7.9562"
                           zFract="0.34410775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24849"
                           xFract="0.89219369"
                           y3="3.5140"
                           yFract="0.3917398"
                           z3="8.18982"
                           zFract="0.34782024"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79095"
                           xFract="0.56692645"
                           y3="5.09348"
                           yFract="0.56781981"
                           z3="5.98851"
                           zFract="0.24848273"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10636"
                           xFract="0.56793491"
                           y3="7.36509"
                           yFract="0.8210583"
                           z3="6.17204"
                           zFract="0.24954662"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40568"
                           xFract="0.81960259"
                           y3="5.09484"
                           yFract="0.56797143"
                           z3="6.13642"
                           zFract="0.24790952"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68921"
                           xFract="0.81945131"
                           y3="7.33184"
                           yFract="0.8173516"
                           z3="6.34341"
                           zFract="0.25022933"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97246"
                           xFract="0.64294726"
                           y3="5.78119"
                           yFract="0.64448554"
                           z3="8.10984"
                           zFract="0.34394476"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24181"
                           xFract="0.6430579"
                           y3="7.98879"
                           yFract="0.89058821"
                           z3="8.35607"
                           zFract="0.34820474"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5368"
                           xFract="0.89051257"
                           y3="5.78687"
                           yFract="0.64511875"
                           z3="8.33798"
                           zFract="0.34729254"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8710"
                           xFract="0.89541811"
                           y3="8.02101"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.3175322"
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                           yFract="0.06837833"
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                           z3="5.7368"
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                           y3="1.29247"
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                           yFract="0.39423806"
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                           yFract="0.14446882"
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                           yFract="0.39220467"
                           z3="7.88837"
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                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
                           z3="6.01067"
                           zFract="0.2494292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40865"
                           xFract="0.64383496"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73183"
                           xFract="0.64901578"
                           y3="3.51231"
                           yFract="0.3915514"
                           z3="8.02786"
                           zFract="0.34744857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00145"
                           xFract="0.8948155"
                           y3="1.29603"
                           yFract="0.14448108"
                           z3="7.9562"
                           zFract="0.34410775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24849"
                           xFract="0.89219369"
                           y3="3.5140"
                           yFract="0.3917398"
                           z3="8.18982"
                           zFract="0.34782024"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79095"
                           xFract="0.56692645"
                           y3="5.09348"
                           yFract="0.56781981"
                           z3="5.98851"
                           zFract="0.24848273"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10636"
                           xFract="0.56793491"
                           y3="7.36509"
                           yFract="0.8210583"
                           z3="6.17204"
                           zFract="0.24954662"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40568"
                           xFract="0.81960259"
                           y3="5.09484"
                           yFract="0.56797143"
                           z3="6.13642"
                           zFract="0.24790952"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68921"
                           xFract="0.81945131"
                           y3="7.33184"
                           yFract="0.8173516"
                           z3="6.34341"
                           zFract="0.25022933"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97246"
                           xFract="0.64294726"
                           y3="5.78119"
                           yFract="0.64448554"
                           z3="8.10984"
                           zFract="0.34394476"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24181"
                           xFract="0.6430579"
                           y3="7.98879"
                           yFract="0.89058821"
                           z3="8.35607"
                           zFract="0.34820474"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5368"
                           xFract="0.89051257"
                           y3="5.78687"
                           yFract="0.64511875"
                           z3="8.33798"
                           zFract="0.34729254"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8710"
                           xFract="0.89541811"
                           y3="8.02101"
                           yFract="0.89418009"
                           z3="8.55355"
                           zFract="0.34987547"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.20586"
                           xFract="0.11848137"
                           y3="6.92838"
                           yFract="0.77237398"
                           z3="10.02943"
                           zFract="0.44629079"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.30004"
                           xFract="0.29362577"
                           y3="0.45688"
                           yFract="0.05093286"
                           z3="9.65174"
                           zFract="0.44479024"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.38371"
                           xFract="0.49830492"
                           y3="3.87959"
                           yFract="0.43249567"
                           z3="10.05022"
                           zFract="0.44607863"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.27971"
                           xFract="0.70025723"
                           y3="8.76545"
                           yFract="0.97717006"
                           z3="10.49803"
                           zFract="0.4449053"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="12.34936"
                           xFract="0.95698821"
                           y3="4.2635"
                           yFract="0.47529386"
                           z3="10.34059"
                           zFract="0.44479984"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4466.463999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
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                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
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                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
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                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
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                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
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                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
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                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
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                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
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                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
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                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
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                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
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                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
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                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
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                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
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                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
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                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
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                           x3="8.68956"
                           xFract="0.39654021"
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                     <bond atomRefs2="a58 a62" 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
                           z3="6.01067"
                           zFract="0.2494292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40865"
                           xFract="0.64383496"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73183"
                           xFract="0.64901578"
                           y3="3.51231"
                           yFract="0.3915514"
                           z3="8.02786"
                           zFract="0.34744857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00145"
                           xFract="0.8948155"
                           y3="1.29603"
                           yFract="0.14448108"
                           z3="7.9562"
                           zFract="0.34410775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24849"
                           xFract="0.89219369"
                           y3="3.5140"
                           yFract="0.3917398"
                           z3="8.18982"
                           zFract="0.34782024"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79095"
                           xFract="0.56692645"
                           y3="5.09348"
                           yFract="0.56781981"
                           z3="5.98851"
                           zFract="0.24848273"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10636"
                           xFract="0.56793491"
                           y3="7.36509"
                           yFract="0.8210583"
                           z3="6.17204"
                           zFract="0.24954662"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40568"
                           xFract="0.81960259"
                           y3="5.09484"
                           yFract="0.56797143"
                           z3="6.13642"
                           zFract="0.24790952"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68921"
                           xFract="0.81945131"
                           y3="7.33184"
                           yFract="0.8173516"
                           z3="6.34341"
                           zFract="0.25022933"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97246"
                           xFract="0.64294726"
                           y3="5.78119"
                           yFract="0.64448554"
                           z3="8.10984"
                           zFract="0.34394476"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24181"
                           xFract="0.6430579"
                           y3="7.98879"
                           yFract="0.89058821"
                           z3="8.35607"
                           zFract="0.34820474"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5368"
                           xFract="0.89051257"
                           y3="5.78687"
                           yFract="0.64511875"
                           z3="8.33798"
                           zFract="0.34729254"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8710"
                           xFract="0.89541811"
                           y3="8.02101"
                           yFract="0.89418009"
                           z3="8.55355"
                           zFract="0.34987547"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.20586"
                           xFract="0.11848137"
                           y3="6.92838"
                           yFract="0.77237398"
                           z3="10.02943"
                           zFract="0.44629079"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.30004"
                           xFract="0.29362577"
                           y3="0.45688"
                           yFract="0.05093286"
                           z3="9.65174"
                           zFract="0.44479024"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.38371"
                           xFract="0.49774961"
                           y3="3.88959"
                           yFract="0.43361047"
                           z3="10.04022"
                           zFract="0.44559043"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.27971"
                           xFract="0.70025723"
                           y3="8.76545"
                           yFract="0.97717006"
                           z3="10.49803"
                           zFract="0.4449053"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="12.34936"
                           xFract="0.95698821"
                           y3="4.2635"
                           yFract="0.47529386"
                           z3="10.34059"
                           zFract="0.44479984"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a53 a54" 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 a63" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.21">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
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                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
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                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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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"/>
                     <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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                           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="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
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                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
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                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
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                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
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                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
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                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
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                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
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                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
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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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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.16843459"
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                           xFract="0.16843372"
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                           zFract="0.05000401"/>
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                           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"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
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                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
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                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
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                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
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                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
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                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
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                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
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                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           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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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
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                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
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                           id="a28"
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                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
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                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
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                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
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                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
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                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
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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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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
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                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
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                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
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                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
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                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
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                           zFract="0.2494292"/>
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                           xFract="0.64383496"
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                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
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                           y3="3.51231"
                           yFract="0.3915514"
                           z3="8.02786"
                           zFract="0.34744857"/>
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                           y3="1.29603"
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                           z3="7.9562"
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                           zFract="0.34782024"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" 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 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.23">
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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="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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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="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
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                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
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                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
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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"/>
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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"/>
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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="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
                           z3="6.01067"
                           zFract="0.2494292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40865"
                           xFract="0.64383496"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
                           z3="6.01067"
                           zFract="0.2494292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40865"
                           xFract="0.64383496"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73183"
                           xFract="0.64901578"
                           y3="3.51231"
                           yFract="0.3915514"
                           z3="8.02786"
                           zFract="0.34744857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00145"
                           xFract="0.8948155"
                           y3="1.29603"
                           yFract="0.14448108"
                           z3="7.9562"
                           zFract="0.34410775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24849"
                           xFract="0.89219369"
                           y3="3.5140"
                           yFract="0.3917398"
                           z3="8.18982"
                           zFract="0.34782024"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
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                     <bond atomRefs2="a31 a32" order="S"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 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 a49" 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="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 a51" order="S"/>
                     <bond atomRefs2="a40 a53" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
                           z3="6.01067"
                           zFract="0.2494292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40865"
                           xFract="0.64383496"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73183"
                           xFract="0.64901578"
                           y3="3.51231"
                           yFract="0.3915514"
                           z3="8.02786"
                           zFract="0.34744857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00145"
                           xFract="0.8948155"
                           y3="1.29603"
                           yFract="0.14448108"
                           z3="7.9562"
                           zFract="0.34410775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24849"
                           xFract="0.89219369"
                           y3="3.5140"
                           yFract="0.3917398"
                           z3="8.18982"
                           zFract="0.34782024"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79095"
                           xFract="0.56692645"
                           y3="5.09348"
                           yFract="0.56781981"
                           z3="5.98851"
                           zFract="0.24848273"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10636"
                           xFract="0.56793491"
                           y3="7.36509"
                           yFract="0.8210583"
                           z3="6.17204"
                           zFract="0.24954662"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40568"
                           xFract="0.81960259"
                           y3="5.09484"
                           yFract="0.56797143"
                           z3="6.13642"
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                  <formula concise="Br5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.3175322"
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                           zFract="0.24897086"/>
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                           yFract="0.06837833"
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                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
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                           yFract="0.14408422"
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                           yFract="0.39423806"
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                           yFract="0.14446882"
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                           yFract="0.39220467"
                           z3="7.88837"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 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 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
                           z3="6.01067"
                           zFract="0.2494292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40865"
                           xFract="0.64383496"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73183"
                           xFract="0.64901578"
                           y3="3.51231"
                           yFract="0.3915514"
                           z3="8.02786"
                           zFract="0.34744857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00145"
                           xFract="0.8948155"
                           y3="1.29603"
                           yFract="0.14448108"
                           z3="7.9562"
                           zFract="0.34410775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24849"
                           xFract="0.89219369"
                           y3="3.5140"
                           yFract="0.3917398"
                           z3="8.18982"
                           zFract="0.34782024"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79095"
                           xFract="0.56692645"
                           y3="5.09348"
                           yFract="0.56781981"
                           z3="5.98851"
                           zFract="0.24848273"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10636"
                           xFract="0.56793491"
                           y3="7.36509"
                           yFract="0.8210583"
                           z3="6.17204"
                           zFract="0.24954662"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40568"
                           xFract="0.81960259"
                           y3="5.09484"
                           yFract="0.56797143"
                           z3="6.13642"
                           zFract="0.24790952"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68921"
                           xFract="0.81945131"
                           y3="7.33184"
                           yFract="0.8173516"
                           z3="6.34341"
                           zFract="0.25022933"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97246"
                           xFract="0.64294726"
                           y3="5.78119"
                           yFract="0.64448554"
                           z3="8.10984"
                           zFract="0.34394476"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24181"
                           xFract="0.6430579"
                           y3="7.98879"
                           yFract="0.89058821"
                           z3="8.35607"
                           zFract="0.34820474"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5368"
                           xFract="0.89051257"
                           y3="5.78687"
                           yFract="0.64511875"
                           z3="8.33798"
                           zFract="0.34729254"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8710"
                           xFract="0.89541811"
                           y3="8.02101"
                           yFract="0.89418009"
                           z3="8.55355"
                           zFract="0.34987547"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.20586"
                           xFract="0.11848137"
                           y3="6.92838"
                           yFract="0.77237398"
                           z3="10.02943"
                           zFract="0.44629079"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.30004"
                           xFract="0.29362577"
                           y3="0.45688"
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                  <formula concise="Br5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           zFract="0.24897086"/>
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                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
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                           yFract="0.39423806"
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                           yFract="0.14446882"
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                           yFract="0.39220467"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81707357"
                           y3="2.87916"
                           yFract="0.320968"
                           z3="6.01067"
                           zFract="0.2494292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40865"
                           xFract="0.64383496"
                           y3="1.30231"
                           yFract="0.14518118"
                           z3="7.87283"
                           zFract="0.34764796"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73183"
                           xFract="0.64901578"
                           y3="3.51231"
                           yFract="0.3915514"
                           z3="8.02786"
                           zFract="0.34744857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00145"
                           xFract="0.8948155"
                           y3="1.29603"
                           yFract="0.14448108"
                           z3="7.9562"
                           zFract="0.34410775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24849"
                           xFract="0.89219369"
                           y3="3.5140"
                           yFract="0.3917398"
                           z3="8.18982"
                           zFract="0.34782024"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79095"
                           xFract="0.56692645"
                           y3="5.09348"
                           yFract="0.56781981"
                           z3="5.98851"
                           zFract="0.24848273"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10636"
                           xFract="0.56793491"
                           y3="7.36509"
                           yFract="0.8210583"
                           z3="6.17204"
                           zFract="0.24954662"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40568"
                           xFract="0.81960259"
                           y3="5.09484"
                           yFract="0.56797143"
                           z3="6.13642"
                           zFract="0.24790952"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68921"
                           xFract="0.81945131"
                           y3="7.33184"
                           yFract="0.8173516"
                           z3="6.34341"
                           zFract="0.25022933"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97246"
                           xFract="0.64294726"
                           y3="5.78119"
                           yFract="0.64448554"
                           z3="8.10984"
                           zFract="0.34394476"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24181"
                           xFract="0.6430579"
                           y3="7.98879"
                           yFract="0.89058821"
                           z3="8.35607"
                           zFract="0.34820474"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5368"
                           xFract="0.89051257"
                           y3="5.78687"
                           yFract="0.64511875"
                           z3="8.33798"
                           zFract="0.34729254"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8710"
                           xFract="0.89541811"
                           y3="8.02101"
                           yFract="0.89418009"
                           z3="8.55355"
                           zFract="0.34987547"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.20586"
                           xFract="0.11848137"
                           y3="6.92838"
                           yFract="0.77237398"
                           z3="10.02943"
                           zFract="0.44629079"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.30004"
                           xFract="0.29362577"
                           y3="0.45688"
                           yFract="0.05093286"
                           z3="9.65174"
                           zFract="0.44479024"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.38371"
                           xFract="0.49774961"
                           y3="3.88959"
                           yFract="0.43361047"
                           z3="10.05022"
                           zFract="0.44606193"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.27971"
                           xFract="0.70025723"
                           y3="8.76545"
                           yFract="0.97717006"
                           z3="10.49803"
                           zFract="0.4449053"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="12.34936"
                           xFract="0.95698821"
                           y3="4.2635"
                           yFract="0.47529386"
                           z3="10.35059"
                           zFract="0.44527134"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
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               <molecule id="calculation.position.32">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           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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                           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="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
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                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
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                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
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                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
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                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
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                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
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                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
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                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
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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"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
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                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
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                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
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                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
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                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
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                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
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                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
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                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br5Cu64">
                     <atomArray count="5 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <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:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                     <array dataType="xsd:string" dictRef="v:freqtype" size="15">f f f f f f f f f f f f f f f</array>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-93.03395696</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-92.99274993</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-93.02022128</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3004</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.3154405E-03</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>
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                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
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                        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"/>
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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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                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a65" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 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 a49" 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="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 a51" order="S"/>
                  <bond atomRefs2="a40 a53" 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 a46" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a44" 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 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 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 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
               </bondArray>
               <formula concise="Br5Cu64">
                  <atomArray count="5 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4466.463999999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
