<?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">2025-09-05T10:08:05.000</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="1.0456116"
                        xFract="0.06737571"
                        y3="0.60682821"
                        yFract="0.06764905"
                        z3="5.36676465"
                        zFract="0.24901016"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35327699"
                        xFract="0.06961031"
                        y3="2.84287672"
                        yFract="0.31692315"
                        z3="5.52918985"
                        zFract="0.24916071"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66417267"
                        xFract="0.32052862"
                        y3="0.60627125"
                        yFract="0.06758696"
                        z3="5.53420129"
                        zFract="0.24934977"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91050677"
                        xFract="0.31578263"
                        y3="2.86126463"
                        yFract="0.31897303"
                        z3="5.69471254"
                        zFract="0.24955541"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21872102"
                        xFract="0.14207822"
                        y3="1.30365494"
                        yFract="0.14533111"
                        z3="7.51424309"
                        zFract="0.34571409"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50312525"
                        xFract="0.1436872"
                        y3="3.51047822"
                        yFract="0.39134719"
                        z3="7.79803605"
                        zFract="0.35170301"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81422074"
                        xFract="0.39476958"
                        y3="1.271266"
                        yFract="0.1417204"
                        z3="7.71535941"
                        zFract="0.34776139"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.1046187"
                        xFract="0.39367033"
                        y3="3.53729233"
                        yFract="0.39433642"
                        z3="7.83865831"
                        zFract="0.34606691"/>
                  <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="3.61511818"
                        xFract="0.06718157"
                        y3="5.08313486"
                        yFract="0.56666654"
                        z3="5.70356434"
                        zFract="0.24999986"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93837741"
                        xFract="0.06904975"
                        y3="7.35292645"
                        yFract="0.81970231"
                        z3="5.85511226"
                        zFract="0.2495362"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21842601"
                        xFract="0.31831658"
                        y3="5.09236434"
                        yFract="0.56769544"
                        z3="5.83297353"
                        zFract="0.24857416"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50960146"
                        xFract="0.31804167"
                        y3="7.34489943"
                        yFract="0.81880746"
                        z3="6.01723502"
                        zFract="0.24977433"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.81004858"
                        xFract="0.14600015"
                        y3="5.74382408"
                        yFract="0.64032"
                        z3="7.81184119"
                        zFract="0.34485284"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.06825452"
                        xFract="0.14266662"
                        y3="7.99404762"
                        yFract="0.89117433"
                        z3="8.08104437"
                        zFract="0.35015697"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.36772717"
                        xFract="0.39125392"
                        y3="5.77953442"
                        yFract="0.64430098"
                        z3="7.97501593"
                        zFract="0.34510661"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68867813"
                        xFract="0.39485477"
                        y3="8.01410616"
                        yFract="0.89341045"
                        z3="8.24551098"
                        zFract="0.35031674"/>
                  <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="6.23768748"
                        xFract="0.56876817"
                        y3="0.61578042"
                        yFract="0.06864704"
                        z3="5.69349576"
                        zFract="0.24941865"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52300485"
                        xFract="0.56882375"
                        y3="2.85216675"
                        yFract="0.3179588"
                        z3="5.84915799"
                        zFract="0.24931425"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.80481378"
                        xFract="0.81873609"
                        y3="0.58304461"
                        yFract="0.06499766"
                        z3="5.84716987"
                        zFract="0.24931152"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09632238"
                        xFract="0.81718145"
                        y3="2.85920489"
                        yFract="0.31874341"
                        z3="6.00003551"
                        zFract="0.24899097"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.38828076"
                        xFract="0.64385932"
                        y3="1.26641409"
                        yFract="0.14117951"
                        z3="7.88305541"
                        zFract="0.34824881"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.6740556"
                        xFract="0.64324373"
                        y3="3.51568311"
                        yFract="0.39192743"
                        z3="8.08263564"
                        zFract="0.35019229"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="10.00302143"
                        xFract="0.89590535"
                        y3="1.27913945"
                        yFract="0.14259813"
                        z3="7.98444735"
                        zFract="0.34546328"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24343557"
                        xFract="0.89186917"
                        y3="3.51104559"
                        yFract="0.39141044"
                        z3="8.11904362"
                        zFract="0.34450268"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.8249591"
                        xFract="0.57071411"
                        y3="5.08447278"
                        yFract="0.56681569"
                        z3="6.02263143"
                        zFract="0.25000845"/>
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                        id="a58"
                        x3="10.07098316"
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                        y3="7.3303898"
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                        z3="6.18253646"
                        zFract="0.25020156"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.38204456"
                        xFract="0.81576284"
                        y3="5.12284298"
                        yFract="0.57109319"
                        z3="6.18350586"
                        zFract="0.25015103"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.69266549"
                        xFract="0.8205819"
                        y3="7.31749553"
                        yFract="0.81575248"
                        z3="6.34199809"
                        zFract="0.25017675"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.95460158"
                        xFract="0.64143128"
                        y3="5.77740309"
                        yFract="0.64406338"
                        z3="8.29321928"
                        zFract="0.35264887"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26996146"
                        xFract="0.6444361"
                        y3="8.01297555"
                        yFract="0.89328441"
                        z3="8.28720415"
                        zFract="0.34483612"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.53659702"
                        xFract="0.89193265"
                        y3="5.76094405"
                        yFract="0.64222853"
                        z3="8.43836604"
                        zFract="0.35206959"/>
                  <atom elementType="Cu"
                        id="a64"
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                        y3="8.00162882"
                        yFract="0.89201948"
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <scalar dataType="xsd:double">753.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 79.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 7</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           z3="1.59037"
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                           z3="3.48969"
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                           z3="3.64797"
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                           z3="3.64797"
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                           y3="4.42622"
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                           z3="3.80624"
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                           z3="5.36676"
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                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
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                           id="a11"
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                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
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                           z3="5.69471"
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                           yFract="0.14533056"
                           z3="7.51424"
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                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
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                           z3="7.71536"
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
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                           xFract="0.81576256"
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                  <formula concise="Br7Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <bond atomRefs2="a34 a38" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
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                  <formula concise="Br7Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9546"
                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26996"
                           xFract="0.64443571"
                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
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                  <formula concise="Br7Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
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                           yFract="0.31897251"
                           z3="5.69471"
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                           yFract="0.14533056"
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                           yFract="0.14172085"
                           z3="7.71536"
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                           yFract="0.39433616"
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                           yFract="0.91843362"
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                           y3="5.99601"
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                           z3="1.74864"
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9546"
                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26996"
                           xFract="0.64443571"
                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
                           zFract="0.34483592"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5366"
                           xFract="0.89193316"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.43837"
                           zFract="0.35206977"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83933"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="7.71536"
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                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9546"
                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26996"
                           xFract="0.64443571"
                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
                           zFract="0.34483592"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5366"
                           xFract="0.89193316"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.43837"
                           zFract="0.35206977"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83933"
                           xFract="0.89343294"
                           y3="8.00163"
                           yFract="0.89201961"
                           z3="8.5474"
                           zFract="0.34970925"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.28728"
                           xFract="0.04227672"
                           y3="6.70167"
                           yFract="0.74710041"
                           z3="9.95233"
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                  <formula concise="Br7Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31692352"
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                           z3="5.5342"
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                           yFract="0.31897251"
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                           yFract="0.39134739"
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                           z3="7.71536"
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                           yFract="0.39433616"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9546"
                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26996"
                           xFract="0.64443571"
                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
                           zFract="0.34483592"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5366"
                           xFract="0.89193316"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.43837"
                           zFract="0.35206977"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83933"
                           xFract="0.89343294"
                           y3="8.00163"
                           yFract="0.89201961"
                           z3="8.5474"
                           zFract="0.34970925"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.28728"
                           xFract="0.04227672"
                           y3="6.70167"
                           yFract="0.74710041"
                           z3="9.95233"
                           zFract="0.44568476"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.25874"
                           xFract="0.20745412"
                           y3="8.89967"
                           yFract="0.99213287"
                           z3="10.16632"
                           zFract="0.44352921"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.1948"
                           xFract="0.51398006"
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                  <formula concise="Br7Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="5.5342"
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                           z3="7.71536"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9546"
                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26996"
                           xFract="0.64443571"
                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
                           zFract="0.34483592"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5366"
                           xFract="0.89193316"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.43837"
                           zFract="0.35206977"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83933"
                           xFract="0.89343294"
                           y3="8.00163"
                           yFract="0.89201961"
                           z3="8.5474"
                           zFract="0.34970925"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.28728"
                           xFract="0.04227672"
                           y3="6.70167"
                           yFract="0.74710041"
                           z3="9.95233"
                           zFract="0.44568476"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.25874"
                           xFract="0.20745412"
                           y3="8.89967"
                           yFract="0.99213287"
                           z3="10.16632"
                           zFract="0.44352921"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.1898"
                           xFract="0.51321908"
                           y3="5.0142"
                           yFract="0.5589817"
                           z3="10.11151"
                           zFract="0.44474752"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.79728"
                           xFract="0.6215454"
                           y3="7.60238"
                           yFract="0.84751133"
                           z3="10.5411"
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                  <formula concise="Br7Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="7.71536"
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9546"
                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26996"
                           xFract="0.64443571"
                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
                           zFract="0.34483592"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5366"
                           xFract="0.89193316"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.43837"
                           zFract="0.35206977"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83933"
                           xFract="0.89343294"
                           y3="8.00163"
                           yFract="0.89201961"
                           z3="8.5474"
                           zFract="0.34970925"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.28728"
                           xFract="0.04227672"
                           y3="6.70167"
                           yFract="0.74710041"
                           z3="9.95233"
                           zFract="0.44568476"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.25874"
                           xFract="0.20745412"
                           y3="8.89967"
                           yFract="0.99213287"
                           z3="10.16632"
                           zFract="0.44352921"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.1898"
                           xFract="0.51349673"
                           y3="5.0092"
                           yFract="0.5584243"
                           z3="10.11651"
                           zFract="0.44499162"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.79728"
                           xFract="0.6215454"
                           y3="7.60238"
                           yFract="0.84751133"
                           z3="10.5411"
                           zFract="0.45315605"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.67562"
                           xFract="0.7622517"
                           y3="1.37532"
                           yFract="0.15332031"
                           z3="10.01513"
                           zFract="0.44487874"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.0108"
                           xFract="0.93699697"
                           y3="4.03416"
                           yFract="0.4497271"
                           z3="10.32428"
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                  <formula concise="Br7Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
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                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
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                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
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                           yFract="0.14533056"
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                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
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                           yFract="0.14172085"
                           z3="7.71536"
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                           y3="3.53729"
                           yFract="0.39433616"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.566666"
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                           yFract="0.81970271"
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                           yFract="0.56769496"
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                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9546"
                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26996"
                           xFract="0.64443571"
                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
                           zFract="0.34483592"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5366"
                           xFract="0.89193316"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.43837"
                           zFract="0.35206977"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83933"
                           xFract="0.89343294"
                           y3="8.00163"
                           yFract="0.89201961"
                           z3="8.5474"
                           zFract="0.34970925"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.28728"
                           xFract="0.04227672"
                           y3="6.70167"
                           yFract="0.74710041"
                           z3="9.95233"
                           zFract="0.44568476"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.25874"
                           xFract="0.20745412"
                           y3="8.89967"
                           yFract="0.99213287"
                           z3="10.16632"
                           zFract="0.44352921"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.1898"
                           xFract="0.51349673"
                           y3="5.0092"
                           yFract="0.5584243"
                           z3="10.11151"
                           zFract="0.44475587"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.80228"
                           xFract="0.62202872"
                           y3="7.60238"
                           yFract="0.84751133"
                           z3="10.5411"
                           zFract="0.45314163"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.67562"
                           xFract="0.7622517"
                           y3="1.37532"
                           yFract="0.15332031"
                           z3="10.01513"
                           zFract="0.44487874"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.0108"
                           xFract="0.93699697"
                           y3="4.03416"
                           yFract="0.4497271"
                           z3="10.32428"
                           zFract="0.44539077"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.02303"
                           xFract="0.34212364"
                           y3="2.58279"
                           yFract="0.28792875"
                           z3="9.82245"
                           zFract="0.44431694"/>
                  </atomArray>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
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                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
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                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
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                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
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                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
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                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
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                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
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                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
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                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
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                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
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                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
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                           yFract="0.64031955"
                           z3="7.81184"
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9546"
                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26996"
                           xFract="0.64443571"
                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
                           zFract="0.34483592"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5366"
                           xFract="0.89193316"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.43837"
                           zFract="0.35206977"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83933"
                           xFract="0.89343294"
                           y3="8.00163"
                           yFract="0.89201961"
                           z3="8.5474"
                           zFract="0.34970925"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.28728"
                           xFract="0.04227672"
                           y3="6.70167"
                           yFract="0.74710041"
                           z3="9.95233"
                           zFract="0.44568476"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.25874"
                           xFract="0.20745412"
                           y3="8.89967"
                           yFract="0.99213287"
                           z3="10.16632"
                           zFract="0.44352921"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.1898"
                           xFract="0.51349673"
                           y3="5.0092"
                           yFract="0.5584243"
                           z3="10.11151"
                           zFract="0.44475587"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.79728"
                           xFract="0.62126774"
                           y3="7.60738"
                           yFract="0.84806873"
                           z3="10.5411"
                           zFract="0.4531477"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.67562"
                           xFract="0.7622517"
                           y3="1.37532"
                           yFract="0.15332031"
                           z3="10.01513"
                           zFract="0.44487874"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.0108"
                           xFract="0.93699697"
                           y3="4.03416"
                           yFract="0.4497271"
                           z3="10.32428"
                           zFract="0.44539077"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.02303"
                           xFract="0.34212364"
                           y3="2.58279"
                           yFract="0.28792875"
                           z3="9.82245"
                           zFract="0.44431694"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                  <formula concise="Br7Cu64">
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.60683"
                           yFract="0.06764925"
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                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
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                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
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                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
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                           yFract="0.14533056"
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                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
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                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
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                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.566666"
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                           yFract="0.81970271"
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                           y3="5.09236"
                           yFract="0.56769496"
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                           y3="7.3449"
                           yFract="0.81880752"
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                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9546"
                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26996"
                           xFract="0.64443571"
                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
                           zFract="0.34483592"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5366"
                           xFract="0.89193316"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.43837"
                           zFract="0.35206977"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83933"
                           xFract="0.89343294"
                           y3="8.00163"
                           yFract="0.89201961"
                           z3="8.5474"
                           zFract="0.34970925"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.28728"
                           xFract="0.04227672"
                           y3="6.70167"
                           yFract="0.74710041"
                           z3="9.95233"
                           zFract="0.44568476"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.25874"
                           xFract="0.20745412"
                           y3="8.89967"
                           yFract="0.99213287"
                           z3="10.16632"
                           zFract="0.44352921"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.1898"
                           xFract="0.51349673"
                           y3="5.0092"
                           yFract="0.5584243"
                           z3="10.11151"
                           zFract="0.44475587"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.79728"
                           xFract="0.6215454"
                           y3="7.60238"
                           yFract="0.84751133"
                           z3="10.5461"
                           zFract="0.4533918"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.67562"
                           xFract="0.7622517"
                           y3="1.37532"
                           yFract="0.15332031"
                           z3="10.01513"
                           zFract="0.44487874"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.0108"
                           xFract="0.93699697"
                           y3="4.03416"
                           yFract="0.4497271"
                           z3="10.32428"
                           zFract="0.44539077"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.02303"
                           xFract="0.34212364"
                           y3="2.58279"
                           yFract="0.28792875"
                           z3="9.82245"
                           zFract="0.44431694"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
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                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
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                           x3="3.66417"
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                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
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                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
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                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
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                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
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                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
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                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.08313"
                           yFract="0.566666"
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                           yFract="0.81970271"
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                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
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                           y3="7.3449"
                           yFract="0.81880752"
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                           z3="7.81184"
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                           yFract="0.8911746"
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                           y3="5.77953"
                           yFract="0.64430049"
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                           yFract="0.89341088"
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9546"
                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26996"
                           xFract="0.64443571"
                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
                           zFract="0.34483592"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5366"
                           xFract="0.89193316"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.43837"
                           zFract="0.35206977"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83933"
                           xFract="0.89343294"
                           y3="8.00163"
                           yFract="0.89201961"
                           z3="8.5474"
                           zFract="0.34970925"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.28728"
                           xFract="0.04227672"
                           y3="6.70167"
                           yFract="0.74710041"
                           z3="9.95233"
                           zFract="0.44568476"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.25874"
                           xFract="0.20745412"
                           y3="8.89967"
                           yFract="0.99213287"
                           z3="10.16632"
                           zFract="0.44352921"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.1898"
                           xFract="0.51349673"
                           y3="5.0092"
                           yFract="0.5584243"
                           z3="10.11151"
                           zFract="0.44475587"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.79728"
                           xFract="0.6215454"
                           y3="7.60238"
                           yFract="0.84751133"
                           z3="10.5411"
                           zFract="0.45315605"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.68062"
                           xFract="0.76273502"
                           y3="1.37532"
                           yFract="0.15332031"
                           z3="10.01513"
                           zFract="0.44486431"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.0108"
                           xFract="0.93699697"
                           y3="4.03416"
                           yFract="0.4497271"
                           z3="10.32428"
                           zFract="0.44539077"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.02303"
                           xFract="0.34212364"
                           y3="2.58279"
                           yFract="0.28792875"
                           z3="9.82245"
                           zFract="0.44431694"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
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                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
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                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
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                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
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                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
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                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
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                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
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                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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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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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.08313"
                           yFract="0.566666"
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                           y3="7.35293"
                           yFract="0.81970271"
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                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
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                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
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                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
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                           y3="7.99405"
                           yFract="0.8911746"
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                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
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                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9546"
                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26996"
                           xFract="0.64443571"
                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
                           zFract="0.34483592"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5366"
                           xFract="0.89193316"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.43837"
                           zFract="0.35206977"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83933"
                           xFract="0.89343294"
                           y3="8.00163"
                           yFract="0.89201961"
                           z3="8.5474"
                           zFract="0.34970925"/>
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                           id="a65"
                           x3="4.28728"
                           xFract="0.04227672"
                           y3="6.70167"
                           yFract="0.74710041"
                           z3="9.95233"
                           zFract="0.44568476"/>
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                           id="a66"
                           x3="7.25874"
                           xFract="0.20745412"
                           y3="8.89967"
                           yFract="0.99213287"
                           z3="10.16632"
                           zFract="0.44352921"/>
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                           id="a67"
                           x3="8.1898"
                           xFract="0.51349673"
                           y3="5.0092"
                           yFract="0.5584243"
                           z3="10.11151"
                           zFract="0.44475587"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.79728"
                           xFract="0.6215454"
                           y3="7.60238"
                           yFract="0.84751133"
                           z3="10.5411"
                           zFract="0.45315605"/>
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                           id="a69"
                           x3="8.67562"
                           xFract="0.76197404"
                           y3="1.38032"
                           yFract="0.15387771"
                           z3="10.01513"
                           zFract="0.44487039"/>
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                           id="a70"
                           x3="12.0108"
                           xFract="0.93699697"
                           y3="4.03416"
                           yFract="0.4497271"
                           z3="10.32428"
                           zFract="0.44539077"/>
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                           id="a71"
                           x3="5.02303"
                           xFract="0.34212364"
                           y3="2.58279"
                           yFract="0.28792875"
                           z3="9.82245"
                           zFract="0.44431694"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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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="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
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                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
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                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
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                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
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                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
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                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
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                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
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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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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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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"
                           zFract="0.1500042"/>
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                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
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                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
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                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
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                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
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                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
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                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
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                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
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                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9546"
                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26996"
                           xFract="0.64443571"
                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
                           zFract="0.34483592"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5366"
                           xFract="0.89193316"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.43837"
                           zFract="0.35206977"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83933"
                           xFract="0.89343294"
                           y3="8.00163"
                           yFract="0.89201961"
                           z3="8.5474"
                           zFract="0.34970925"/>
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                           x3="4.28728"
                           xFract="0.04227672"
                           y3="6.70167"
                           yFract="0.74710041"
                           z3="9.95233"
                           zFract="0.44568476"/>
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                           id="a66"
                           x3="7.25874"
                           xFract="0.20745412"
                           y3="8.89967"
                           yFract="0.99213287"
                           z3="10.16632"
                           zFract="0.44352921"/>
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                           x3="8.1898"
                           xFract="0.51349673"
                           y3="5.0092"
                           yFract="0.5584243"
                           z3="10.11151"
                           zFract="0.44475587"/>
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                           id="a68"
                           x3="10.79728"
                           xFract="0.6215454"
                           y3="7.60238"
                           yFract="0.84751133"
                           z3="10.5411"
                           zFract="0.45315605"/>
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                           x3="8.67562"
                           xFract="0.7622517"
                           y3="1.37532"
                           yFract="0.15332031"
                           z3="10.02013"
                           zFract="0.44511448"/>
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                           x3="12.0108"
                           xFract="0.93699697"
                           y3="4.03416"
                           yFract="0.4497271"
                           z3="10.32428"
                           zFract="0.44539077"/>
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                           x3="5.02303"
                           xFract="0.34212364"
                           y3="2.58279"
                           yFract="0.28792875"
                           z3="9.82245"
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.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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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
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                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
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                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
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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"/>
                     <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"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
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                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
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                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
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                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
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                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
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                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
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                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
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                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9546"
                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26996"
                           xFract="0.64443571"
                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
                           zFract="0.34483592"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5366"
                           xFract="0.89193316"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.43837"
                           zFract="0.35206977"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83933"
                           xFract="0.89343294"
                           y3="8.00163"
                           yFract="0.89201961"
                           z3="8.5474"
                           zFract="0.34970925"/>
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                           x3="4.28728"
                           xFract="0.04227672"
                           y3="6.70167"
                           yFract="0.74710041"
                           z3="9.95233"
                           zFract="0.44568476"/>
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                           id="a66"
                           x3="7.25874"
                           xFract="0.20745412"
                           y3="8.89967"
                           yFract="0.99213287"
                           z3="10.16632"
                           zFract="0.44352921"/>
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                           x3="8.1898"
                           xFract="0.51349673"
                           y3="5.0092"
                           yFract="0.5584243"
                           z3="10.11151"
                           zFract="0.44475587"/>
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                           id="a68"
                           x3="10.79728"
                           xFract="0.6215454"
                           y3="7.60238"
                           yFract="0.84751133"
                           z3="10.5411"
                           zFract="0.45315605"/>
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                           x3="8.67562"
                           xFract="0.7622517"
                           y3="1.37532"
                           yFract="0.15332031"
                           z3="10.01513"
                           zFract="0.44487874"/>
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                           x3="12.0158"
                           xFract="0.93748029"
                           y3="4.03416"
                           yFract="0.4497271"
                           z3="10.32428"
                           zFract="0.44537635"/>
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                           x3="5.02303"
                           xFract="0.34212364"
                           y3="2.58279"
                           yFract="0.28792875"
                           z3="9.82245"
                           zFract="0.44431694"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.34">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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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="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
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                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
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                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
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                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
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                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
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                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
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                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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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"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
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                           yFract="0.49343384"
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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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                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
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                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
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                           x3="11.24344"
                           xFract="0.89186935"
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                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
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                           xFract="0.66843401"
                           y3="5.99601"
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                           zFract="0.05000395"/>
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343333"
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                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           xFract="0.99343294"
                           y3="6.66878"
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                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
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                           z3="4.43935"
                           zFract="0.150004"/>
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                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
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                           xFract="0.56644185"
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                           yFract="0.81718995"
                           z3="6.18254"
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                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
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                           y3="7.3175"
                           yFract="0.81575298"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
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               <molecule id="calculation.position.36">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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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="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
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                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
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                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
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                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
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                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
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                           zFract="0.1500041"/>
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           yFract="0.49343384"
                           z3="3.80624"
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                           z3="5.52919"
                           zFract="0.2491607"/>
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                           z3="5.5342"
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                           z3="7.51424"
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                           z3="7.71536"
                           zFract="0.34776141"/>
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
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                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
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                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
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                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
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                           xFract="0.14600051"
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                           z3="7.81184"
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                           y3="5.77953"
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                           z3="7.97502"
                           zFract="0.3451068"/>
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                           y3="8.01411"
                           yFract="0.89341088"
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                           y3="3.75345"
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                           z3="3.80624"
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="2.85217"
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                           zFract="0.34824904"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.38">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
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                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
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                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
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                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
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                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
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                           z3="3.64797"
                           zFract="0.15000424"/>
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                           z3="3.64797"
                           zFract="0.15000422"/>
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                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.06764925"
                           z3="5.36676"
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                           z3="5.52919"
                           zFract="0.2491607"/>
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                           z3="5.5342"
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                           z3="5.69471"
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                           z3="7.71536"
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                           z3="1.90692"
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           yFract="0.566666"
                           z3="5.70356"
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                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
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                           z3="5.83297"
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                           z3="6.01724"
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                           y3="3.75345"
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                           z3="1.74864"
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                           z3="1.90692"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.40">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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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="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
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                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
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                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
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                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
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                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
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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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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
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                           yFract="0.14117905"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.42">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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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="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
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                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
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                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
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                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
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                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br7Cu64">
                     <atomArray count="7 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.44">
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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"
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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="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06961042"
                           y3="2.84288"
                           yFract="0.31692352"
                           z3="5.52919"
                           zFract="0.2491607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052843"
                           y3="0.60627"
                           yFract="0.06758682"
                           z3="5.5342"
                           zFract="0.24934972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91051"
                           xFract="0.3157832"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.69471"
                           zFract="0.24955529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21872"
                           xFract="0.1420784"
                           y3="1.30365"
                           yFract="0.14533056"
                           z3="7.51424"
                           zFract="0.34571396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50313"
                           xFract="0.14368756"
                           y3="3.51048"
                           yFract="0.39134739"
                           z3="7.79804"
                           zFract="0.35170318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81422"
                           xFract="0.39476929"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.71536"
                           zFract="0.34776141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39367059"
                           y3="3.53729"
                           yFract="0.39433616"
                           z3="7.83866"
                           zFract="0.34606699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61512"
                           xFract="0.06718202"
                           y3="5.08313"
                           yFract="0.566666"
                           z3="5.70356"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93838"
                           xFract="0.0690498"
                           y3="7.35293"
                           yFract="0.81970271"
                           z3="5.85511"
                           zFract="0.24953608"/>
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                           id="a27"
                           x3="6.21843"
                           xFract="0.31831721"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.83297"
                           zFract="0.24857399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.3180415"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.01724"
                           zFract="0.24977457"/>
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                           id="a29"
                           x3="4.81005"
                           xFract="0.14600051"
                           y3="5.74382"
                           yFract="0.64031955"
                           z3="7.81184"
                           zFract="0.34485279"/>
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                           id="a30"
                           x3="6.06825"
                           xFract="0.14266605"
                           y3="7.99405"
                           yFract="0.8911746"
                           z3="8.08104"
                           zFract="0.35015677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36773"
                           xFract="0.39125444"
                           y3="5.77953"
                           yFract="0.64430049"
                           z3="7.97502"
                           zFract="0.3451068"/>
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                           id="a32"
                           x3="8.68868"
                           xFract="0.39485474"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24551"
                           zFract="0.35031668"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23769"
                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5230"
                           xFract="0.5688231"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.84916"
                           zFract="0.24931435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80481"
                           xFract="0.81873598"
                           y3="0.58304"
                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.81718149"
                           y3="2.8592"
                           yFract="0.31874287"
                           z3="6.00004"
                           zFract="0.2489912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64385947"
                           y3="1.26641"
                           yFract="0.14117905"
                           z3="7.88306"
                           zFract="0.34824904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67406"
                           xFract="0.64324433"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.08264"
                           zFract="0.35019249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00302"
                           xFract="0.89590518"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="7.98445"
                           zFract="0.34546341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24344"
                           xFract="0.89186935"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="8.11904"
                           zFract="0.34450249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82496"
                           xFract="0.57071435"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="6.02263"
                           zFract="0.25000838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07098"
                           xFract="0.56644185"
                           y3="7.33039"
                           yFract="0.81718995"
                           z3="6.18254"
                           zFract="0.25020174"/>
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                           id="a59"
                           x3="11.38204"
                           xFract="0.81576256"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="6.18351"
                           zFract="0.25015124"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69267"
                           xFract="0.82058209"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.3420"
                           zFract="0.25017682"/>
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                           x3="9.9546"
                           xFract="0.6414313"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.29322"
                           zFract="0.35264891"/>
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                           x3="11.26996"
                           xFract="0.64443571"
                           y3="8.01298"
                           yFract="0.89328491"
                           z3="8.2872"
                           zFract="0.34483592"/>
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                           x3="12.5366"
                           xFract="0.89193316"
                           y3="5.76094"
                           yFract="0.64222808"
                           z3="8.43837"
                           zFract="0.35206977"/>
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                           x3="13.83933"
                           xFract="0.89343294"
                           y3="8.00163"
                           yFract="0.89201961"
                           z3="8.5474"
                           zFract="0.34970925"/>
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                           id="a65"
                           x3="4.28728"
                           xFract="0.04227672"
                           y3="6.70167"
                           yFract="0.74710041"
                           z3="9.95233"
                           zFract="0.44568476"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.25874"
                           xFract="0.20745412"
                           y3="8.89967"
                           yFract="0.99213287"
                           z3="10.16632"
                           zFract="0.44352921"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.1898"
                           xFract="0.51349673"
                           y3="5.0092"
                           yFract="0.5584243"
                           z3="10.11151"
                           zFract="0.44475587"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.79728"
                           xFract="0.6215454"
                           y3="7.60238"
                           yFract="0.84751133"
                           z3="10.5411"
                           zFract="0.45315605"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.67562"
                           xFract="0.7622517"
                           y3="1.37532"
                           yFract="0.15332031"
                           z3="10.01513"
                           zFract="0.44487874"/>
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                           x3="12.0108"
                           xFract="0.93699697"
                           y3="4.03416"
                           yFract="0.4497271"
                           z3="10.32428"
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                           yFract="0.28792875"
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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">-94.88013121</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-94.79991258</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-94.85339167</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1876</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3295296E-05</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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                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.04561"
                        xFract="0.06737546"
                        y3="0.60683"
                        yFract="0.06764925"
                        z3="5.36676"
                        zFract="0.24900994"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35328"
                        xFract="0.06961042"
                        y3="2.84288"
                        yFract="0.31692352"
                        z3="5.52919"
                        zFract="0.2491607"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66417"
                        xFract="0.32052843"
                        y3="0.60627"
                        yFract="0.06758682"
                        z3="5.5342"
                        zFract="0.24934972"/>
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                        id="a12"
                        x3="4.91051"
                        xFract="0.3157832"
                        y3="2.86126"
                        yFract="0.31897251"
                        z3="5.69471"
                        zFract="0.24955529"/>
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                        id="a13"
                        x3="2.21872"
                        xFract="0.1420784"
                        y3="1.30365"
                        yFract="0.14533056"
                        z3="7.51424"
                        zFract="0.34571396"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50313"
                        xFract="0.14368756"
                        y3="3.51048"
                        yFract="0.39134739"
                        z3="7.79804"
                        zFract="0.35170318"/>
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                        id="a15"
                        x3="4.81422"
                        xFract="0.39476929"
                        y3="1.27127"
                        yFract="0.14172085"
                        z3="7.71536"
                        zFract="0.34776141"/>
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                        id="a16"
                        x3="6.10462"
                        xFract="0.39367059"
                        y3="3.53729"
                        yFract="0.39433616"
                        z3="7.83866"
                        zFract="0.34606699"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.1870"
                        xFract="0.16843382"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
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                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
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                        id="a19"
                        x3="7.77327"
                        xFract="0.4184344"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
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                        id="a20"
                        x3="9.06156"
                        xFract="0.41843449"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
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                        id="a21"
                        x3="6.34936"
                        xFract="0.24343314"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
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                        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="3.61512"
                        xFract="0.06718202"
                        y3="5.08313"
                        yFract="0.566666"
                        z3="5.70356"
                        zFract="0.24999966"/>
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                        id="a26"
                        x3="4.93838"
                        xFract="0.0690498"
                        y3="7.35293"
                        yFract="0.81970271"
                        z3="5.85511"
                        zFract="0.24953608"/>
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                        id="a27"
                        x3="6.21843"
                        xFract="0.31831721"
                        y3="5.09236"
                        yFract="0.56769496"
                        z3="5.83297"
                        zFract="0.24857399"/>
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                        id="a28"
                        x3="7.5096"
                        xFract="0.3180415"
                        y3="7.3449"
                        yFract="0.81880752"
                        z3="6.01724"
                        zFract="0.24977457"/>
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                        id="a29"
                        x3="4.81005"
                        xFract="0.14600051"
                        y3="5.74382"
                        yFract="0.64031955"
                        z3="7.81184"
                        zFract="0.34485279"/>
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                        id="a30"
                        x3="6.06825"
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                        y3="7.99405"
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                        z3="8.08104"
                        zFract="0.35015677"/>
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                        id="a31"
                        x3="7.36773"
                        xFract="0.39125444"
                        y3="5.77953"
                        yFract="0.64430049"
                        z3="7.97502"
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                        z3="8.24551"
                        zFract="0.35031668"/>
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                        x3="7.78295"
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                        y3="1.51089"
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                        z3="1.59037"
                        zFract="0.05000415"/>
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                        id="a34"
                        x3="9.07124"
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                        y3="3.75345"
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                        z3="1.74864"
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                        id="a35"
                        x3="10.36922"
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                        z3="1.74864"
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                        id="a36"
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                        id="a37"
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                        y3="2.18366"
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                        z3="3.80624"
                        zFract="0.1500039"/>
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                        id="a38"
                        x3="10.2336"
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                        z3="3.96452"
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                        id="a39"
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                        z3="3.96452"
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                        id="a40"
                        x3="12.81986"
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                        id="a41"
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         </module>
      </module>
   </module>
</module>
