<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-19T15:46:07.000</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"
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                        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"
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                        xFract="0.81718145"
                        y3="2.85920489"
                        yFract="0.31874341"
                        z3="6.00003551"
                        zFract="0.24899097"/>
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                        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"
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                        id="a47"
                        x3="10.00302143"
                        xFract="0.89590535"
                        y3="1.27913945"
                        yFract="0.14259813"
                        z3="7.98444735"
                        zFract="0.34546328"/>
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                        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"
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                        x3="14.23408484"
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                        y3="8.2385734"
                        yFract="0.918434"
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                        id="a53"
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                        y3="6.66877692"
                        yFract="0.7434335"
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                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
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                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
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                        y3="5.08447278"
                        yFract="0.56681569"
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                        id="a59"
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                        xFract="0.81576284"
                        y3="5.12284298"
                        yFract="0.57109319"
                        z3="6.18350586"
                        zFract="0.25015103"/>
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                        id="a60"
                        x3="12.69266549"
                        xFract="0.8205819"
                        y3="7.31749553"
                        yFract="0.81575248"
                        z3="6.34199809"
                        zFract="0.25017675"/>
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                        id="a61"
                        x3="9.95460158"
                        xFract="0.64143128"
                        y3="5.77740309"
                        yFract="0.64406338"
                        z3="8.29321928"
                        zFract="0.35264887"/>
                  <atom elementType="Cu"
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                        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"
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">754.0000</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="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 7 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           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"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.04561"
                           xFract="0.06737546"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.36676"
                           zFract="0.24900994"/>
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                           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"/>
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                           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"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <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"/>
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                           xFract="0.56876844"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.6935"
                           zFract="0.24941884"/>
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                           z3="5.84916"
                           zFract="0.24931435"/>
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                           yFract="0.06499715"
                           z3="5.84717"
                           zFract="0.24931154"/>
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                           yFract="0.31874287"
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                           zFract="0.2489912"/>
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                           zFract="0.34824904"/>
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                           z3="8.08264"
                           zFract="0.35019249"/>
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               <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>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04548"
                           xFract="0.06736122"
                           y3="0.60686"
                           yFract="0.06765259"
                           z3="5.36665"
                           zFract="0.24900508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35333"
                           xFract="0.06962414"
                           y3="2.84272"
                           yFract="0.31690568"
                           z3="5.5292"
                           zFract="0.2491613"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.32052177"
                           y3="0.60639"
                           yFract="0.0676002"
                           z3="5.53428"
                           zFract="0.24935329"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91041"
                           xFract="0.31579963"
                           y3="2.86079"
                           yFract="0.31892012"
                           z3="5.69395"
                           zFract="0.24952053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21891"
                           xFract="0.1420751"
                           y3="1.30404"
                           yFract="0.14537404"
                           z3="7.51387"
                           zFract="0.34569531"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50248"
                           xFract="0.14352366"
                           y3="3.5123"
                           yFract="0.39155028"
                           z3="7.79678"
                           zFract="0.35164261"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81418"
                           xFract="0.3948204"
                           y3="1.27028"
                           yFract="0.14161048"
                           z3="7.71324"
                           zFract="0.34766322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1050"
                           xFract="0.39358126"
                           y3="3.53956"
                           yFract="0.39458922"
                           z3="7.83718"
                           zFract="0.34599232"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61478"
                           xFract="0.06713971"
                           y3="5.0833"
                           yFract="0.56668495"
                           z3="5.70298"
                           zFract="0.24997301"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93837"
                           xFract="0.06903384"
                           y3="7.3532"
                           yFract="0.81973281"
                           z3="5.85512"
                           zFract="0.24953613"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21877"
                           xFract="0.31833897"
                           y3="5.09256"
                           yFract="0.56771725"
                           z3="5.83245"
                           zFract="0.24854816"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50952"
                           xFract="0.31803543"
                           y3="7.34487"
                           yFract="0.81880418"
                           z3="6.01737"
                           zFract="0.24978098"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81014"
                           xFract="0.14618525"
                           y3="5.74065"
                           yFract="0.63996615"
                           z3="7.81461"
                           zFract="0.34498843"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06833"
                           xFract="0.14267712"
                           y3="7.99399"
                           yFract="0.89116791"
                           z3="8.08051"
                           zFract="0.35013165"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36814"
                           xFract="0.39127686"
                           y3="5.77984"
                           yFract="0.64433505"
                           z3="7.97468"
                           zFract="0.34508907"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68874"
                           xFract="0.39486054"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.24527"
                           zFract="0.35030519"/>
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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"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.23769"
                           xFract="0.56875955"
                           y3="0.61594"
                           yFract="0.06866483"
                           z3="5.69367"
                           zFract="0.24942659"/>
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                           id="a42"
                           x3="7.52299"
                           xFract="0.56882991"
                           y3="2.85203"
                           yFract="0.31794356"
                           z3="5.8494"
                           zFract="0.24932593"/>
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                           id="a43"
                           x3="8.80494"
                           xFract="0.81875021"
                           y3="0.58301"
                           yFract="0.0649938"
                           z3="5.84699"
                           zFract="0.24930273"/>
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                           id="a44"
                           x3="10.09633"
                           xFract="0.81718301"
                           y3="2.85919"
                           yFract="0.31874175"
                           z3="6.00005"
                           zFract="0.24899166"/>
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                           id="a45"
                           x3="7.38844"
                           xFract="0.64386328"
                           y3="1.26662"
                           yFract="0.14120247"
                           z3="7.88221"
                           zFract="0.34820815"/>
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                           id="a46"
                           x3="8.67402"
                           xFract="0.64324268"
                           y3="3.51564"
                           yFract="0.39192262"
                           z3="8.08227"
                           zFract="0.35017522"/>
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                           x3="10.0031"
                           xFract="0.89591069"
                           y3="1.27918"
                           yFract="0.14260265"
                           z3="7.98422"
                           zFract="0.34545227"/>
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                           xFract="0.89186481"
                           y3="3.51101"
                           yFract="0.39140647"
                           z3="8.11873"
                           zFract="0.34448814"/>
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                           xFract="0.66843401"
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                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           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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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
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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"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
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                           yFract="0.56681538"
                           z3="6.02251"
                           zFract="0.2500025"/>
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                           y3="7.33037"
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                           zFract="0.25020041"/>
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                           yFract="0.57109397"
                           z3="6.18351"
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                           z3="8.29279"
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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"/>
                     <bond atomRefs2="a60 a62" 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="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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.4">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04507"
                           xFract="0.06731659"
                           y3="0.60695"
                           yFract="0.06766263"
                           z3="5.36631"
                           zFract="0.24899008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35347"
                           xFract="0.06966433"
                           y3="2.84224"
                           yFract="0.31685217"
                           z3="5.52923"
                           zFract="0.24916311"/>
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                           id="a11"
                           x3="3.66418"
                           xFract="0.32050219"
                           y3="0.60676"
                           yFract="0.06764145"
                           z3="5.5345"
                           zFract="0.24936302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91011"
                           xFract="0.31584838"
                           y3="2.85939"
                           yFract="0.31876405"
                           z3="5.69168"
                           zFract="0.2494167"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21947"
                           xFract="0.14206427"
                           y3="1.30521"
                           yFract="0.14550447"
                           z3="7.51275"
                           zFract="0.34563893"/>
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                           x3="3.50053"
                           xFract="0.14303252"
                           y3="3.51775"
                           yFract="0.39215785"
                           z3="7.79301"
                           zFract="0.35146138"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81405"
                           xFract="0.39497109"
                           y3="1.26734"
                           yFract="0.14128273"
                           z3="7.70689"
                           zFract="0.34736911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10614"
                           xFract="0.39331385"
                           y3="3.54636"
                           yFract="0.39534728"
                           z3="7.83274"
                           zFract="0.34576833"/>
                     <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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                           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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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06701238"
                           y3="5.0838"
                           yFract="0.56674069"
                           z3="5.70122"
                           zFract="0.24989216"/>
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                           id="a26"
                           x3="4.93833"
                           xFract="0.06898389"
                           y3="7.35403"
                           yFract="0.81982533"
                           z3="5.85512"
                           zFract="0.24953486"/>
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                           x3="6.2198"
                           xFract="0.31840521"
                           y3="5.09316"
                           yFract="0.56778414"
                           z3="5.83088"
                           zFract="0.24847016"/>
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                           id="a28"
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                           xFract="0.31801819"
                           y3="7.34478"
                           yFract="0.81879415"
                           z3="6.01779"
                           zFract="0.2498016"/>
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                           x3="4.81043"
                           xFract="0.14674194"
                           y3="5.73113"
                           yFract="0.63890487"
                           z3="7.82292"
                           zFract="0.3453953"/>
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                           xFract="0.14270686"
                           y3="7.99382"
                           yFract="0.89114895"
                           z3="8.07892"
                           zFract="0.35005636"/>
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                           x3="7.36936"
                           xFract="0.3913437"
                           y3="5.78076"
                           yFract="0.64443761"
                           z3="7.97369"
                           zFract="0.34503733"/>
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                           x3="8.68893"
                           xFract="0.39487779"
                           y3="8.01413"
                           yFract="0.89341311"
                           z3="8.24456"
                           zFract="0.35027113"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="0.61641"
                           yFract="0.06871722"
                           z3="5.6942"
                           zFract="0.2494508"/>
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                           yFract="0.31789785"
                           z3="5.85011"
                           zFract="0.24936027"/>
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                           yFract="0.06498154"
                           z3="5.84646"
                           zFract="0.24927689"/>
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                           zFract="0.34808691"/>
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                           z3="8.08118"
                           zFract="0.35012437"/>
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                  <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="1.04425"
                           xFract="0.06722789"
                           y3="0.60712"
                           yFract="0.06768158"
                           z3="5.36562"
                           zFract="0.24895963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35376"
                           xFract="0.06974567"
                           y3="2.84128"
                           yFract="0.31674515"
                           z3="5.5293"
                           zFract="0.24916718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66419"
                           xFract="0.32046206"
                           y3="0.6075"
                           yFract="0.06772394"
                           z3="5.53494"
                           zFract="0.2493825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90951"
                           xFract="0.31594698"
                           y3="2.85657"
                           yFract="0.31844967"
                           z3="5.68713"
                           zFract="0.24920861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22058"
                           xFract="0.14204162"
                           y3="1.30755"
                           yFract="0.14576533"
                           z3="7.51052"
                           zFract="0.34552668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49664"
                           xFract="0.14205121"
                           y3="3.52865"
                           yFract="0.39337298"
                           z3="7.78547"
                           zFract="0.35109889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81378"
                           xFract="0.39527262"
                           y3="1.26144"
                           yFract="0.140625"
                           z3="7.6942"
                           zFract="0.34678141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10842"
                           xFract="0.39277958"
                           y3="3.55995"
                           yFract="0.39686229"
                           z3="7.82386"
                           zFract="0.34532037"/>
                     <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="3.61169"
                           xFract="0.06675716"
                           y3="5.08481"
                           yFract="0.56685328"
                           z3="5.69771"
                           zFract="0.24973092"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93826"
                           xFract="0.06888494"
                           y3="7.35569"
                           yFract="0.82001039"
                           z3="5.85514"
                           zFract="0.24953323"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22187"
                           xFract="0.31853978"
                           y3="5.09434"
                           yFract="0.56791569"
                           z3="5.82774"
                           zFract="0.24831416"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50882"
                           xFract="0.31798276"
                           y3="7.3446"
                           yFract="0.81877408"
                           z3="6.01862"
                           zFract="0.24984239"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81099"
                           xFract="0.14785394"
                           y3="5.71208"
                           yFract="0.63678118"
                           z3="7.83953"
                           zFract="0.34620866"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06897"
                           xFract="0.14276786"
                           y3="7.99347"
                           yFract="0.89110994"
                           z3="8.07574"
                           zFract="0.34990577"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37181"
                           xFract="0.3914789"
                           y3="5.78259"
                           yFract="0.64464161"
                           z3="7.9717"
                           zFract="0.34493338"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68931"
                           xFract="0.39491341"
                           y3="8.01415"
                           yFract="0.89341534"
                           z3="8.24313"
                           zFract="0.35020258"/>
                     <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="0.5686807"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.69525"
                           zFract="0.24949872"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52281"
                           xFract="0.56888137"
                           y3="2.85079"
                           yFract="0.31780532"
                           z3="5.85154"
                           zFract="0.24942942"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80603"
                           xFract="0.8188739"
                           y3="0.58268"
                           yFract="0.06495701"
                           z3="5.84539"
                           zFract="0.2492247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09644"
                           xFract="0.81720253"
                           y3="2.85903"
                           yFract="0.31872391"
                           z3="6.00013"
                           zFract="0.24899538"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38989"
                           xFract="0.64390238"
                           y3="1.26844"
                           yFract="0.14140536"
                           z3="7.87464"
                           zFract="0.347844"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6737"
                           xFract="0.64323285"
                           y3="3.51526"
                           yFract="0.39188026"
                           z3="8.0790"
                           zFract="0.3500226"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00381"
                           xFract="0.895961"
                           y3="1.27951"
                           yFract="0.14263944"
                           z3="7.98216"
                           zFract="0.34535254"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24278"
                           xFract="0.89182332"
                           y3="3.51073"
                           yFract="0.39137526"
                           z3="8.1159"
                           zFract="0.34435688"/>
                     <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"
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                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.8258"
                           xFract="0.57079944"
                           y3="5.0844"
                           yFract="0.56680758"
                           z3="6.02144"
                           zFract="0.24994997"/>
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                           id="a58"
                           x3="10.07079"
                           xFract="0.5664357"
                           y3="7.33017"
                           yFract="0.81716543"
                           z3="6.18224"
                           zFract="0.25018851"/>
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                           xFract="0.81571738"
                           y3="5.12294"
                           yFract="0.57110401"
                           z3="6.18351"
                           zFract="0.25015226"/>
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                           xFract="0.8206985"
                           y3="7.31704"
                           yFract="0.8157017"
                           z3="6.34377"
                           zFract="0.25025833"/>
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                           xFract="0.6414699"
                           y3="5.77714"
                           yFract="0.64403405"
                           z3="8.28889"
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                           xFract="0.64429534"
                           y3="8.01509"
                           yFract="0.89352013"
                           z3="8.28572"
                           zFract="0.34476331"/>
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                           xFract="0.8911438"
                           y3="5.76431"
                           yFract="0.64260377"
                           z3="8.43149"
                           zFract="0.35175773"/>
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                           xFract="0.8935447"
                           y3="7.9996"
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                           z3="8.54079"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.6">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           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="1.04262"
                           xFract="0.06705089"
                           y3="0.60747"
                           yFract="0.0677206"
                           z3="5.36425"
                           zFract="0.24889916"/>
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                           x3="2.35434"
                           xFract="0.06990835"
                           y3="2.83936"
                           yFract="0.31653111"
                           z3="5.52943"
                           zFract="0.24917484"/>
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                           id="a11"
                           x3="3.66421"
                           xFract="0.32038236"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.53584"
                           zFract="0.24942242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90832"
                           xFract="0.31614514"
                           y3="2.85093"
                           yFract="0.31782093"
                           z3="5.67803"
                           zFract="0.24879241"/>
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                           id="a13"
                           x3="2.22281"
                           xFract="0.14199785"
                           y3="1.31222"
                           yFract="0.14628594"
                           z3="7.50605"
                           zFract="0.34530169"/>
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                           x3="3.48886"
                           xFract="0.14008858"
                           y3="3.55045"
                           yFract="0.39580323"
                           z3="7.77039"
                           zFract="0.35037392"/>
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                           id="a15"
                           x3="4.81326"
                           xFract="0.39587707"
                           y3="1.24965"
                           yFract="0.13931065"
                           z3="7.6688"
                           zFract="0.34560501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11298"
                           xFract="0.39171047"
                           y3="3.58714"
                           yFract="0.39989343"
                           z3="7.80611"
                           zFract="0.34442489"/>
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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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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06624729"
                           y3="5.08682"
                           yFract="0.56707736"
                           z3="5.69068"
                           zFract="0.24940799"/>
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                           xFract="0.06868649"
                           y3="7.35902"
                           yFract="0.82038162"
                           z3="5.85518"
                           zFract="0.24952996"/>
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                           xFract="0.31880781"
                           y3="5.09672"
                           yFract="0.56818101"
                           z3="5.82145"
                           zFract="0.24800167"/>
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                           xFract="0.31791188"
                           y3="7.34424"
                           yFract="0.81873395"
                           z3="6.02029"
                           zFract="0.24992444"/>
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                           xFract="0.15007931"
                           y3="5.67399"
                           yFract="0.63253492"
                           z3="7.87275"
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                           xFract="0.14288931"
                           y3="7.99278"
                           yFract="0.89103302"
                           z3="8.06938"
                           zFract="0.34960457"/>
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                           xFract="0.39174821"
                           y3="5.78627"
                           yFract="0.64505186"
                           z3="7.96771"
                           zFract="0.34472497"/>
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                           x3="8.69007"
                           xFract="0.39498355"
                           y3="8.01421"
                           yFract="0.89342203"
                           z3="8.24027"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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="1.04333"
                           xFract="0.06712785"
                           y3="0.60732"
                           yFract="0.06770387"
                           z3="5.36485"
                           zFract="0.24892565"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35408"
                           xFract="0.06983713"
                           y3="2.84019"
                           yFract="0.31662364"
                           z3="5.52937"
                           zFract="0.24917137"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6642"
                           xFract="0.32041694"
                           y3="0.60833"
                           yFract="0.06781647"
                           z3="5.53545"
                           zFract="0.24940513"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90884"
                           xFract="0.3160588"
                           y3="2.85339"
                           yFract="0.31809517"
                           z3="5.6820"
                           zFract="0.24897398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22184"
                           xFract="0.14201737"
                           y3="1.31018"
                           yFract="0.14605852"
                           z3="7.5080"
                           zFract="0.34539983"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49225"
                           xFract="0.14094437"
                           y3="3.54094"
                           yFract="0.39474306"
                           z3="7.77697"
                           zFract="0.35069026"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81349"
                           xFract="0.39561387"
                           y3="1.25479"
                           yFract="0.13988366"
                           z3="7.67988"
                           zFract="0.34611818"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11099"
                           xFract="0.39217671"
                           y3="3.57528"
                           yFract="0.39857128"
                           z3="7.81385"
                           zFract="0.34481538"/>
                     <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="3.60937"
                           xFract="0.06647015"
                           y3="5.08594"
                           yFract="0.56697926"
                           z3="5.69374"
                           zFract="0.24954855"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93818"
                           xFract="0.06877281"
                           y3="7.35757"
                           yFract="0.82021997"
                           z3="5.85516"
                           zFract="0.24953127"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2242"
                           xFract="0.3186906"
                           y3="5.09568"
                           yFract="0.56806507"
                           z3="5.82419"
                           zFract="0.24813782"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50829"
                           xFract="0.31794263"
                           y3="7.3444"
                           yFract="0.81875178"
                           z3="6.01957"
                           zFract="0.24988904"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81163"
                           xFract="0.14910805"
                           y3="5.69061"
                           yFract="0.63438771"
                           z3="7.85826"
                           zFract="0.34712578"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06945"
                           xFract="0.14283591"
                           y3="7.99308"
                           yFract="0.89106646"
                           z3="8.07216"
                           zFract="0.34973624"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37458"
                           xFract="0.39163172"
                           y3="5.78466"
                           yFract="0.64487238"
                           z3="7.96945"
                           zFract="0.34481584"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68974"
                           xFract="0.39495276"
                           y3="8.01419"
                           yFract="0.8934198"
                           z3="8.24152"
                           zFract="0.35012536"/>
                     <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="6.2377"
                           xFract="0.56862225"
                           y3="0.61843"
                           yFract="0.06894241"
                           z3="5.69643"
                           zFract="0.24955254"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52268"
                           xFract="0.56892045"
                           y3="2.84986"
                           yFract="0.31770164"
                           z3="5.85316"
                           zFract="0.24950773"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80685"
                           xFract="0.81896649"
                           y3="0.58244"
                           yFract="0.06493026"
                           z3="5.84419"
                           zFract="0.24916615"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09652"
                           xFract="0.81721693"
                           y3="2.85891"
                           yFract="0.31871054"
                           z3="6.0002"
                           zFract="0.24899865"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39098"
                           xFract="0.64393166"
                           y3="1.26981"
                           yFract="0.14155809"
                           z3="7.86896"
                           zFract="0.34757076"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67347"
                           xFract="0.64322672"
                           y3="3.51497"
                           yFract="0.39184793"
                           z3="8.07654"
                           zFract="0.34990776"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00434"
                           xFract="0.89599835"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.98062"
                           zFract="0.34527798"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24234"
                           xFract="0.89179301"
                           y3="3.51051"
                           yFract="0.39135073"
                           z3="8.11377"
                           zFract="0.34425809"/>
                     <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="8.82637"
                           xFract="0.57085676"
                           y3="5.08436"
                           yFract="0.56680312"
                           z3="6.02063"
                           zFract="0.2499102"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07067"
                           xFract="0.56643188"
                           y3="7.33003"
                           yFract="0.81714982"
                           z3="6.18204"
                           zFract="0.25017966"/>
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                           id="a59"
                           x3="11.38136"
                           xFract="0.81568795"
                           y3="5.1230"
                           yFract="0.57111069"
                           z3="6.18352"
                           zFract="0.25015341"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69426"
                           xFract="0.8207791"
                           y3="7.31672"
                           yFract="0.81566602"
                           z3="6.34497"
                           zFract="0.25031357"/>
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                           id="a61"
                           x3="9.95501"
                           xFract="0.64149536"
                           y3="5.77696"
                           yFract="0.64401398"
                           z3="8.28596"
                           zFract="0.35230616"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26956"
                           xFract="0.64420047"
                           y3="8.01652"
                           yFract="0.89367954"
                           z3="8.28471"
                           zFract="0.34471376"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52616"
                           xFract="0.89061023"
                           y3="5.76659"
                           yFract="0.64285794"
                           z3="8.42683"
                           zFract="0.35154636"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83931"
                           xFract="0.89362037"
                           y3="7.99822"
                           yFract="0.89163947"
                           z3="8.53631"
                           zFract="0.34919212"/>
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                           xFract="0.03829478"
                           y3="6.74737"
                           yFract="0.75219504"
                           z3="10.02208"
                           zFract="0.44894023"/>
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                           xFract="0.20737946"
                           y3="8.90232"
                           yFract="0.9924283"
                           z3="10.17498"
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                           xFract="0.51343413"
                           y3="5.00749"
                           yFract="0.55823367"
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                           xFract="0.62095539"
                           y3="7.61062"
                           yFract="0.84842992"
                           z3="10.55274"
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                           y3="1.37087"
                           yFract="0.15282423"
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                           y3="4.03352"
                           yFract="0.44965575"
                           z3="10.34235"
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                           xFract="0.34921646"
                           y3="2.46737"
                           yFract="0.27506176"
                           z3="10.03809"
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04347"
                           xFract="0.06711806"
                           y3="0.60774"
                           yFract="0.0677507"
                           z3="5.3638"
                           zFract="0.24887503"/>
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                           xFract="0.06978477"
                           y3="2.84028"
                           yFract="0.31663367"
                           z3="5.52794"
                           zFract="0.24910521"/>
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                           x3="3.6626"
                           xFract="0.32033169"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.53261"
                           zFract="0.24927793"/>
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                           id="a12"
                           x3="4.90912"
                           xFract="0.3161364"
                           y3="2.85248"
                           yFract="0.31799372"
                           z3="5.67875"
                           zFract="0.24882146"/>
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                           id="a13"
                           x3="2.22368"
                           xFract="0.14212193"
                           y3="1.3115"
                           yFract="0.14620568"
                           z3="7.51173"
                           zFract="0.34556819"/>
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                           xFract="0.14143341"
                           y3="3.5384"
                           yFract="0.3944599"
                           z3="7.7828"
                           zFract="0.350959"/>
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                           x3="4.81511"
                           xFract="0.39513242"
                           y3="1.26628"
                           yFract="0.14116456"
                           z3="7.69373"
                           zFract="0.34674733"/>
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                           x3="6.10099"
                           xFract="0.39178315"
                           y3="3.56496"
                           yFract="0.3974208"
                           z3="7.8312"
                           zFract="0.34567952"/>
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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"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.08834"
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                           z3="5.69104"
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                           y3="7.35398"
                           yFract="0.81981976"
                           z3="5.85906"
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                           xFract="0.31851769"
                           y3="5.09902"
                           yFract="0.56843741"
                           z3="5.81974"
                           zFract="0.24792205"/>
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                           xFract="0.31790384"
                           y3="7.34482"
                           yFract="0.81879861"
                           z3="6.01911"
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                           y3="5.70726"
                           yFract="0.63624385"
                           z3="7.86678"
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                           y3="7.99099"
                           yFract="0.89083347"
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                           xFract="0.39189608"
                           y3="5.78634"
                           yFract="0.64505966"
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                           zFract="0.34494994"/>
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                           y3="8.01402"
                           yFract="0.89340085"
                           z3="8.24412"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
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                           y3="3.75345"
                           yFract="0.41843362"
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                           yFract="0.24343384"
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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="1.04382"
                           xFract="0.06709414"
                           y3="0.60878"
                           yFract="0.06786663"
                           z3="5.36123"
                           zFract="0.24875111"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35239"
                           xFract="0.06965655"
                           y3="2.8405"
                           yFract="0.31665819"
                           z3="5.52444"
                           zFract="0.24894329"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65871"
                           xFract="0.32012559"
                           y3="0.60402"
                           yFract="0.06733599"
                           z3="5.52569"
                           zFract="0.24896799"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90978"
                           xFract="0.31632403"
                           y3="2.85025"
                           yFract="0.31774512"
                           z3="5.67084"
                           zFract="0.24845032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22815"
                           xFract="0.14237577"
                           y3="1.31471"
                           yFract="0.14656353"
                           z3="7.52082"
                           zFract="0.34597852"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50463"
                           xFract="0.14262531"
                           y3="3.53222"
                           yFract="0.39377096"
                           z3="7.79701"
                           zFract="0.35161398"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81904"
                           xFract="0.39395855"
                           y3="1.29426"
                           yFract="0.14428376"
                           z3="7.72748"
                           zFract="0.34828056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07663"
                           xFract="0.39082501"
                           y3="3.53981"
                           yFract="0.39461709"
                           z3="7.87347"
                           zFract="0.34778482"/>
                     <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="3.61079"
                           xFract="0.06615039"
                           y3="5.09417"
                           yFract="0.56789673"
                           z3="5.68447"
                           zFract="0.24909363"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93671"
                           xFract="0.06931596"
                           y3="7.34523"
                           yFract="0.81884431"
                           z3="5.86855"
                           zFract="0.25018745"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22465"
                           xFract="0.31809716"
                           y3="5.10715"
                           yFract="0.56934374"
                           z3="5.80887"
                           zFract="0.24739504"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50775"
                           xFract="0.31781047"
                           y3="7.34584"
                           yFract="0.81891231"
                           z3="6.01799"
                           zFract="0.2498137"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80144"
                           xFract="0.144945"
                           y3="5.74784"
                           yFract="0.64076769"
                           z3="7.88754"
                           zFract="0.34844014"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06405"
                           xFract="0.14271264"
                           y3="7.9859"
                           yFract="0.89026604"
                           z3="8.0806"
                           zFract="0.35016176"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38732"
                           xFract="0.39254336"
                           y3="5.79042"
                           yFract="0.6455145"
                           z3="7.9802"
                           zFract="0.34527632"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68527"
                           xFract="0.39455232"
                           y3="8.01362"
                           yFract="0.89335625"
                           z3="8.25045"
                           zFract="0.35056026"/>
                     <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="6.24247"
                           xFract="0.56919884"
                           y3="0.61635"
                           yFract="0.06871054"
                           z3="5.68655"
                           zFract="0.24907641"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52441"
                           xFract="0.56917652"
                           y3="2.84826"
                           yFract="0.31752328"
                           z3="5.84944"
                           zFract="0.24933002"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80786"
                           xFract="0.81900471"
                           y3="0.58351"
                           yFract="0.06504954"
                           z3="5.83856"
                           zFract="0.248896"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09653"
                           xFract="0.81727676"
                           y3="2.85785"
                           yFract="0.31859237"
                           z3="5.99684"
                           zFract="0.24884197"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38412"
                           xFract="0.64259495"
                           y3="1.28194"
                           yFract="0.14291033"
                           z3="7.88182"
                           zFract="0.34817664"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66958"
                           xFract="0.64279295"
                           y3="3.51601"
                           yFract="0.39196387"
                           z3="8.08492"
                           zFract="0.35031237"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99837"
                           xFract="0.89551733"
                           y3="1.27803"
                           yFract="0.14247445"
                           z3="7.99427"
                           zFract="0.34594169"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24566"
                           xFract="0.8918696"
                           y3="3.51491"
                           yFract="0.39184124"
                           z3="8.13054"
                           zFract="0.34503186"/>
                     <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="8.82717"
                           xFract="0.57098962"
                           y3="5.08336"
                           yFract="0.56669164"
                           z3="6.01826"
                           zFract="0.24979782"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07158"
                           xFract="0.56643988"
                           y3="7.33147"
                           yFract="0.81731035"
                           z3="6.18027"
                           zFract="0.25009117"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38048"
                           xFract="0.81567396"
                           y3="5.12172"
                           yFract="0.570968"
                           z3="6.18068"
                           zFract="0.25002418"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69402"
                           xFract="0.82067927"
                           y3="7.3181"
                           yFract="0.81581987"
                           z3="6.34373"
                           zFract="0.25025349"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9518"
                           xFract="0.64128003"
                           y3="5.77525"
                           yFract="0.64382335"
                           z3="8.29154"
                           zFract="0.35258137"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26755"
                           xFract="0.64419831"
                           y3="8.01306"
                           yFract="0.89329382"
                           z3="8.3025"
                           zFract="0.34556413"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.51564"
                           xFract="0.88920572"
                           y3="5.77357"
                           yFract="0.64363607"
                           z3="8.43017"
                           zFract="0.35172254"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85071"
                           xFract="0.89576688"
                           y3="7.97941"
                           yFract="0.88954253"
                           z3="8.5500"
                           zFract="0.34983611"/>
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                           x3="4.26278"
                           xFract="0.03460744"
                           y3="6.79713"
                           yFract="0.75774227"
                           z3="10.03614"
                           zFract="0.44954763"/>
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                           x3="7.26122"
                           xFract="0.20739565"
                           y3="8.90504"
                           yFract="0.99273152"
                           z3="10.1513"
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                           xFract="0.51311018"
                           y3="5.01167"
                           yFract="0.55869966"
                           z3="10.10982"
                           zFract="0.44467951"/>
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                           xFract="0.62086236"
                           y3="7.61421"
                           yFract="0.84883013"
                           z3="10.53685"
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                           xFract="0.76273192"
                           y3="1.37226"
                           yFract="0.15297918"
                           z3="10.00235"
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                           xFract="0.93694456"
                           y3="4.03251"
                           yFract="0.44954316"
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                           xFract="0.35707745"
                           y3="2.36287"
                           yFract="0.26341213"
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                           xFract="0.22407533"
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.10">
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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"
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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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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04281"
                           xFract="0.06698263"
                           y3="0.60903"
                           yFract="0.0678945"
                           z3="5.36438"
                           zFract="0.24890213"/>
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                           x3="2.35196"
                           xFract="0.0695489"
                           y3="2.84169"
                           yFract="0.31679086"
                           z3="5.52728"
                           zFract="0.24907644"/>
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                           x3="3.66032"
                           xFract="0.32025901"
                           y3="0.60442"
                           yFract="0.06738058"
                           z3="5.53046"
                           zFract="0.24918758"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91114"
                           xFract="0.31646327"
                           y3="2.85011"
                           yFract="0.31772951"
                           z3="5.67411"
                           zFract="0.24860081"/>
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                           x3="2.22992"
                           xFract="0.14228587"
                           y3="1.31941"
                           yFract="0.14708748"
                           z3="7.51869"
                           zFract="0.34586513"/>
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                           x3="3.50319"
                           xFract="0.14278098"
                           y3="3.52691"
                           yFract="0.393179"
                           z3="7.80182"
                           zFract="0.35185379"/>
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                           x3="4.81985"
                           xFract="0.39365091"
                           y3="1.30121"
                           yFract="0.14505855"
                           z3="7.74784"
                           zFract="0.34922658"/>
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                           xFract="0.39203848"
                           y3="3.52412"
                           yFract="0.39286797"
                           z3="7.88696"
                           zFract="0.34843686"/>
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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"
                           yFract="0.99343384"
                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.09468"
                           yFract="0.56795359"
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                           y3="7.34438"
                           yFract="0.81874955"
                           z3="5.87039"
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                           xFract="0.31815939"
                           y3="5.10448"
                           yFract="0.56904609"
                           z3="5.81916"
                           zFract="0.24788723"/>
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                           xFract="0.31780216"
                           y3="7.34592"
                           yFract="0.81892123"
                           z3="6.01907"
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                           y3="5.79011"
                           yFract="0.64547994"
                           z3="7.86828"
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                           y3="7.98707"
                           yFract="0.89039647"
                           z3="8.08342"
                           zFract="0.3502908"/>
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                           xFract="0.39221818"
                           y3="5.78893"
                           yFract="0.6453484"
                           z3="7.97582"
                           zFract="0.34508447"/>
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                           xFract="0.39465503"
                           y3="8.01654"
                           yFract="0.89368177"
                           z3="8.25038"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="3.75345"
                           yFract="0.41843362"
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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="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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="1.04203"
                           xFract="0.06689612"
                           y3="0.60923"
                           yFract="0.0679168"
                           z3="5.36681"
                           zFract="0.24901862"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35162"
                           xFract="0.0694655"
                           y3="2.8426"
                           yFract="0.3168923"
                           z3="5.52945"
                           zFract="0.24917822"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66155"
                           xFract="0.32036124"
                           y3="0.60472"
                           yFract="0.06741403"
                           z3="5.53413"
                           zFract="0.24935657"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91219"
                           xFract="0.31657088"
                           y3="2.8500"
                           yFract="0.31771725"
                           z3="5.67663"
                           zFract="0.24871678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23128"
                           xFract="0.14221686"
                           y3="1.32302"
                           yFract="0.14748992"
                           z3="7.51706"
                           zFract="0.34577833"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50208"
                           xFract="0.1428997"
                           y3="3.52284"
                           yFract="0.39272528"
                           z3="7.80551"
                           zFract="0.35203777"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82047"
                           xFract="0.3934143"
                           y3="1.30655"
                           yFract="0.14565385"
                           z3="7.76349"
                           zFract="0.34995377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08289"
                           xFract="0.39297111"
                           y3="3.51206"
                           yFract="0.39152353"
                           z3="7.89733"
                           zFract="0.3489381"/>
                     <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="3.61341"
                           xFract="0.06635423"
                           y3="5.09506"
                           yFract="0.56799595"
                           z3="5.69063"
                           zFract="0.24937502"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93589"
                           xFract="0.06931999"
                           y3="7.34373"
                           yFract="0.81867709"
                           z3="5.87181"
                           zFract="0.25034603"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22307"
                           xFract="0.31820709"
                           y3="5.10242"
                           yFract="0.56881644"
                           z3="5.82706"
                           zFract="0.24826515"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50768"
                           xFract="0.31779593"
                           y3="7.34598"
                           yFract="0.81892792"
                           z3="6.01991"
                           zFract="0.24990419"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80149"
                           xFract="0.14079777"
                           y3="5.82261"
                           yFract="0.64910303"
                           z3="7.85347"
                           zFract="0.34670874"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06525"
                           xFract="0.14271313"
                           y3="7.98798"
                           yFract="0.89049791"
                           z3="8.08559"
                           zFract="0.3503901"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37987"
                           xFract="0.39196981"
                           y3="5.78778"
                           yFract="0.64522019"
                           z3="7.97245"
                           zFract="0.34493682"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69011"
                           xFract="0.39473364"
                           y3="8.01878"
                           yFract="0.89393149"
                           z3="8.25033"
                           zFract="0.35053202"/>
                     <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="6.23814"
                           xFract="0.56887913"
                           y3="0.61457"
                           yFract="0.0685121"
                           z3="5.69578"
                           zFract="0.24952707"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51794"
                           xFract="0.56827123"
                           y3="2.8533"
                           yFract="0.31808513"
                           z3="5.8574"
                           zFract="0.24971558"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80836"
                           xFract="0.81913356"
                           y3="0.58206"
                           yFract="0.0648879"
                           z3="5.84379"
                           zFract="0.24914357"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09815"
                           xFract="0.81747778"
                           y3="2.85705"
                           yFract="0.31850318"
                           z3="6.00326"
                           zFract="0.24914133"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3759"
                           xFract="0.64177593"
                           y3="1.28238"
                           yFract="0.14295939"
                           z3="7.88472"
                           zFract="0.34833635"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66444"
                           xFract="0.64229776"
                           y3="3.51598"
                           yFract="0.39196053"
                           z3="8.08502"
                           zFract="0.35033196"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00457"
                           xFract="0.89618607"
                           y3="1.27678"
                           yFract="0.1423351"
                           z3="7.98692"
                           zFract="0.34557934"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24335"
                           xFract="0.89178235"
                           y3="3.51246"
                           yFract="0.39156812"
                           z3="8.12209"
                           zFract="0.3446442"/>
                     <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="8.82571"
                           xFract="0.57089402"
                           y3="5.08254"
                           yFract="0.56660022"
                           z3="6.01998"
                           zFract="0.2498845"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07271"
                           xFract="0.5664647"
                           y3="7.33299"
                           yFract="0.8174798"
                           z3="6.18459"
                           zFract="0.25028906"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38018"
                           xFract="0.8157688"
                           y3="5.11949"
                           yFract="0.5707194"
                           z3="6.18215"
                           zFract="0.25009808"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69172"
                           xFract="0.82028701"
                           y3="7.32116"
                           yFract="0.81616099"
                           z3="6.3479"
                           zFract="0.25045163"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95167"
                           xFract="0.64124247"
                           y3="5.7757"
                           yFract="0.64387352"
                           z3="8.2925"
                           zFract="0.35262626"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26995"
                           xFract="0.64395273"
                           y3="8.02166"
                           yFract="0.89425255"
                           z3="8.28791"
                           zFract="0.34485493"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5141"
                           xFract="0.88899966"
                           y3="5.7746"
                           yFract="0.64375089"
                           z3="8.43143"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84694"
                           xFract="0.89526641"
                           y3="7.98186"
                           yFract="0.88981566"
                           z3="8.55572"
                           zFract="0.3501126"/>
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                           id="a65"
                           x3="4.25836"
                           xFract="0.03311954"
                           y3="6.81623"
                           yFract="0.75987153"
                           z3="10.03777"
                           zFract="0.44960534"/>
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                           x3="7.25986"
                           xFract="0.20738191"
                           y3="8.90292"
                           yFract="0.99249518"
                           z3="10.14816"
                           zFract="0.44266432"/>
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                           x3="8.1863"
                           xFract="0.51311287"
                           y3="5.01002"
                           yFract="0.55851571"
                           z3="10.11097"
                           zFract="0.44473914"/>
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                           x3="10.79405"
                           xFract="0.62115654"
                           y3="7.60376"
                           yFract="0.84766517"
                           z3="10.5400"
                           zFract="0.4531112"/>
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                           xFract="0.76277776"
                           y3="1.38026"
                           yFract="0.15387102"
                           z3="10.00118"
                           zFract="0.44418886"/>
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                           x3="12.0210"
                           xFract="0.93803515"
                           y3="4.03322"
                           yFract="0.44962231"
                           z3="10.32459"
                           zFract="0.44537753"/>
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                           x3="5.06721"
                           xFract="0.36090678"
                           y3="2.32145"
                           yFract="0.25879464"
                           z3="10.05471"
                           zFract="0.45557689"/>
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                           x3="4.82797"
                           xFract="0.22551795"
                           y3="4.34307"
                           yFract="0.4841643"
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                  <formula concise="HBr7Cu64">
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
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                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           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"
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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"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06696677"
                           y3="0.60848"
                           yFract="0.06783319"
                           z3="5.36844"
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                           xFract="0.06951647"
                           y3="2.84445"
                           yFract="0.31709854"
                           z3="5.53082"
                           zFract="0.24923514"/>
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                           x3="3.66541"
                           xFract="0.32059943"
                           y3="0.60715"
                           yFract="0.06768492"
                           z3="5.54253"
                           zFract="0.24973743"/>
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                           xFract="0.31668657"
                           y3="2.84917"
                           yFract="0.31762472"
                           z3="5.68352"
                           zFract="0.24904095"/>
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                           xFract="0.14215267"
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                           yFract="0.14784777"
                           z3="7.51474"
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                           y3="3.52603"
                           yFract="0.3930809"
                           z3="7.80831"
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                           yFract="0.14513993"
                           z3="7.77736"
                           zFract="0.35062391"/>
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                           y3="3.50767"
                           yFract="0.39103413"
                           z3="7.9073"
                           zFract="0.34939476"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.8194385"
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                           yFract="0.56813865"
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                           y3="7.34666"
                           yFract="0.81900373"
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                           yFract="0.64888007"
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                           yFract="0.89144549"
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                           y3="5.78368"
                           yFract="0.64476313"
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                           z3="8.24978"
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <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="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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="1.04269"
                           xFract="0.0670521"
                           y3="0.60757"
                           yFract="0.06773174"
                           z3="5.37042"
                           zFract="0.2491897"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35514"
                           xFract="0.06957864"
                           y3="2.84669"
                           yFract="0.31734825"
                           z3="5.53248"
                           zFract="0.2493041"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67011"
                           xFract="0.32088993"
                           y3="0.6101"
                           yFract="0.06801379"
                           z3="5.55275"
                           zFract="0.25020081"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91378"
                           xFract="0.31682675"
                           y3="2.84816"
                           yFract="0.31751213"
                           z3="5.69191"
                           zFract="0.24943571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23389"
                           xFract="0.14207378"
                           y3="1.33014"
                           yFract="0.14828366"
                           z3="7.51193"
                           zFract="0.34551703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49845"
                           xFract="0.1421562"
                           y3="3.52991"
                           yFract="0.39351344"
                           z3="7.81172"
                           zFract="0.35232924"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81394"
                           xFract="0.39335117"
                           y3="1.29632"
                           yFract="0.14451341"
                           z3="7.79424"
                           zFract="0.35143954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09883"
                           xFract="0.39505227"
                           y3="3.50233"
                           yFract="0.39043883"
                           z3="7.91944"
                           zFract="0.34995083"/>
                     <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="3.61398"
                           xFract="0.06655371"
                           y3="5.09246"
                           yFract="0.5677061"
                           z3="5.69959"
                           zFract="0.24980018"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93713"
                           xFract="0.06859801"
                           y3="7.35889"
                           yFract="0.82036713"
                           z3="5.85508"
                           zFract="0.24952832"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21883"
                           xFract="0.31854579"
                           y3="5.08894"
                           yFract="0.5673137"
                           z3="5.85203"
                           zFract="0.24947722"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50803"
                           xFract="0.31774591"
                           y3="7.34749"
                           yFract="0.81909626"
                           z3="6.02216"
                           zFract="0.25000675"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80508"
                           xFract="0.1413908"
                           y3="5.81818"
                           yFract="0.64860918"
                           z3="7.83955"
                           zFract="0.34604945"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07778"
                           xFract="0.14287702"
                           y3="8.00684"
                           yFract="0.89260042"
                           z3="8.09478"
                           zFract="0.35075575"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36737"
                           xFract="0.39126684"
                           y3="5.77868"
                           yFract="0.64420573"
                           z3="7.96787"
                           zFract="0.34477214"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69966"
                           xFract="0.39518699"
                           y3="8.02724"
                           yFract="0.89487461"
                           z3="8.24912"
                           zFract="0.35043328"/>
                     <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="6.22868"
                           xFract="0.5676637"
                           y3="0.61999"
                           yFract="0.06911632"
                           z3="5.70894"
                           zFract="0.2501658"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50983"
                           xFract="0.56717575"
                           y3="2.85891"
                           yFract="0.31871054"
                           z3="5.86829"
                           zFract="0.25024307"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80525"
                           xFract="0.81885404"
                           y3="0.58168"
                           yFract="0.06484553"
                           z3="5.85199"
                           zFract="0.24953981"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09592"
                           xFract="0.81728165"
                           y3="2.8567"
                           yFract="0.31846417"
                           z3="6.00639"
                           zFract="0.24929593"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37527"
                           xFract="0.64209653"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="7.88901"
                           zFract="0.34855192"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65991"
                           xFract="0.64188708"
                           y3="3.51549"
                           yFract="0.3919059"
                           z3="8.08539"
                           zFract="0.3503633"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01046"
                           xFract="0.89679263"
                           y3="1.27611"
                           yFract="0.14226041"
                           z3="7.97903"
                           zFract="0.34519145"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23957"
                           xFract="0.89141197"
                           y3="3.51255"
                           yFract="0.39157815"
                           z3="8.1158"
                           zFract="0.34435839"/>
                     <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="8.82512"
                           xFract="0.57087864"
                           y3="5.08179"
                           yFract="0.56651661"
                           z3="6.02235"
                           zFract="0.2499992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07089"
                           xFract="0.56639039"
                           y3="7.33116"
                           yFract="0.81727579"
                           z3="6.18669"
                           zFract="0.25039638"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38036"
                           xFract="0.81578009"
                           y3="5.1196"
                           yFract="0.57073166"
                           z3="6.18362"
                           zFract="0.25016669"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69183"
                           xFract="0.82022657"
                           y3="7.32244"
                           yFract="0.81630369"
                           z3="6.35069"
                           zFract="0.25058072"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9505"
                           xFract="0.64099277"
                           y3="5.77816"
                           yFract="0.64414776"
                           z3="8.29401"
                           zFract="0.35269672"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26844"
                           xFract="0.6433181"
                           y3="8.03046"
                           yFract="0.89523357"
                           z3="8.2841"
                           zFract="0.34466495"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.51415"
                           xFract="0.8890106"
                           y3="5.77449"
                           yFract="0.64373863"
                           z3="8.43425"
                           zFract="0.35191767"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82731"
                           xFract="0.8919173"
                           y3="8.0080"
                           yFract="0.89272974"
                           z3="8.5632"
                           zFract="0.35047826"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.25402"
                           xFract="0.03205308"
                           y3="6.82788"
                           yFract="0.76117027"
                           z3="10.03207"
                           zFract="0.44932965"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.25799"
                           xFract="0.20719282"
                           y3="8.90307"
                           yFract="0.99251191"
                           z3="10.1502"
                           zFract="0.44276565"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.18179"
                           xFract="0.51283351"
                           y3="5.0072"
                           yFract="0.55820134"
                           z3="10.11209"
                           zFract="0.44480967"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.79264"
                           xFract="0.62239186"
                           y3="7.57906"
                           yFract="0.84491162"
                           z3="10.5306"
                           zFract="0.45271332"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.69496"
                           xFract="0.76289118"
                           y3="1.39747"
                           yFract="0.15578959"
                           z3="9.99869"
                           zFract="0.4440108"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.04581"
                           xFract="0.94046338"
                           y3="4.03268"
                           yFract="0.44956211"
                           z3="10.3238"
                           zFract="0.44526959"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.09198"
                           xFract="0.36623654"
                           y3="2.26859"
                           yFract="0.25290182"
                           z3="9.99707"
                           zFract="0.45287599"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.80063"
                           xFract="0.22247199"
                           y3="4.35033"
                           yFract="0.48497365"
                           z3="8.55216"
                           zFract="0.38211303"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a19" order="S"/>
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                  <formula concise="HBr7Cu64">
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
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                           yFract="0.41843362"
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                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
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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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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.60886"
                           yFract="0.06787555"
                           z3="5.36686"
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                           y3="2.84781"
                           yFract="0.31747311"
                           z3="5.52936"
                           zFract="0.24914952"/>
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                           y3="0.61245"
                           yFract="0.06827577"
                           z3="5.5552"
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                           y3="2.84713"
                           yFract="0.3173973"
                           z3="5.69747"
                           zFract="0.24970233"/>
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                           y3="1.33144"
                           yFract="0.14842858"
                           z3="7.51385"
                           zFract="0.34560674"/>
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                           y3="3.53069"
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                           z3="7.80612"
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                           y3="1.28135"
                           yFract="0.14284456"
                           z3="7.78216"
                           zFract="0.35091454"/>
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                           y3="3.50696"
                           yFract="0.39095498"
                           z3="7.92331"
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                           y3="5.99601"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           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="0.82084091"
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                           y3="5.08668"
                           yFract="0.56706175"
                           z3="5.8483"
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                           yFract="0.81906058"
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                           yFract="0.64842412"
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                     <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="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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="1.04932"
                           xFract="0.06756249"
                           y3="0.60992"
                           yFract="0.06799372"
                           z3="5.36392"
                           zFract="0.24886017"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35867"
                           xFract="0.06980603"
                           y3="2.84874"
                           yFract="0.31757679"
                           z3="5.52678"
                           zFract="0.24902173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67484"
                           xFract="0.32110948"
                           y3="0.61438"
                           yFract="0.06849092"
                           z3="5.55723"
                           zFract="0.25039124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91205"
                           xFract="0.31676392"
                           y3="2.84628"
                           yFract="0.31730255"
                           z3="5.70206"
                           zFract="0.24992241"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23303"
                           xFract="0.14185848"
                           y3="1.33252"
                           yFract="0.14854898"
                           z3="7.51544"
                           zFract="0.34568103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48282"
                           xFract="0.14056592"
                           y3="3.53134"
                           yFract="0.39367286"
                           z3="7.8015"
                           zFract="0.35189008"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80156"
                           xFract="0.39367157"
                           y3="1.2690"
                           yFract="0.14146779"
                           z3="7.77219"
                           zFract="0.35048125"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1056"
                           xFract="0.395238"
                           y3="3.51077"
                           yFract="0.39137972"
                           z3="7.92649"
                           zFract="0.3502496"/>
                     <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="3.61077"
                           xFract="0.06616457"
                           y3="5.09388"
                           yFract="0.5678644"
                           z3="5.69563"
                           zFract="0.24962036"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93895"
                           xFract="0.06834302"
                           y3="7.36665"
                           yFract="0.82123221"
                           z3="5.85342"
                           zFract="0.24943184"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21612"
                           xFract="0.31851262"
                           y3="5.08482"
                           yFract="0.5668544"
                           z3="5.84522"
                           zFract="0.24917083"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50712"
                           xFract="0.3176896"
                           y3="7.34692"
                           yFract="0.81903271"
                           z3="6.02417"
                           zFract="0.2501051"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8015"
                           xFract="0.141213"
                           y3="5.81515"
                           yFract="0.6482714"
                           z3="7.84488"
                           zFract="0.34631615"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07691"
                           xFract="0.14267464"
                           y3="8.00897"
                           yFract="0.89283787"
                           z3="8.09333"
                           zFract="0.35068634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36964"
                           xFract="0.39142241"
                           y3="5.77983"
                           yFract="0.64433393"
                           z3="7.97799"
                           zFract="0.34524082"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69985"
                           xFract="0.39536751"
                           y3="8.02432"
                           yFract="0.89454909"
                           z3="8.24954"
                           zFract="0.35045741"/>
                     <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="6.22696"
                           xFract="0.56709484"
                           y3="0.62724"
                           yFract="0.06992455"
                           z3="5.70872"
                           zFract="0.25014828"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5115"
                           xFract="0.56747545"
                           y3="2.85642"
                           yFract="0.31843295"
                           z3="5.86696"
                           zFract="0.2501797"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79732"
                           xFract="0.81773542"
                           y3="0.58802"
                           yFract="0.06555232"
                           z3="5.84915"
                           zFract="0.2494182"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09139"
                           xFract="0.81680656"
                           y3="2.85737"
                           yFract="0.31853886"
                           z3="5.99792"
                           zFract="0.24890852"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38242"
                           xFract="0.64292929"
                           y3="1.27296"
                           yFract="0.14190925"
                           z3="7.89312"
                           zFract="0.34872933"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66551"
                           xFract="0.64247282"
                           y3="3.51469"
                           yFract="0.39181672"
                           z3="8.08749"
                           zFract="0.35044749"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01051"
                           xFract="0.89654535"
                           y3="1.28065"
                           yFract="0.14276653"
                           z3="7.98059"
                           zFract="0.34525728"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23823"
                           xFract="0.89095425"
                           y3="3.51846"
                           yFract="0.392237"
                           z3="8.12451"
                           zFract="0.34476306"/>
                     <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="8.82576"
                           xFract="0.57090996"
                           y3="5.08234"
                           yFract="0.56657793"
                           z3="6.02309"
                           zFract="0.25003132"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06953"
                           xFract="0.56638165"
                           y3="7.32895"
                           yFract="0.81702942"
                           z3="6.18239"
                           zFract="0.25020125"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38097"
                           xFract="0.81564747"
                           y3="5.12305"
                           yFract="0.57111627"
                           z3="6.18315"
                           zFract="0.25013701"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69424"
                           xFract="0.82053116"
                           y3="7.32115"
                           yFract="0.81615988"
                           z3="6.34932"
                           zFract="0.25051133"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94676"
                           xFract="0.64050574"
                           y3="5.78042"
                           yFract="0.6443997"
                           z3="8.29542"
                           zFract="0.35277022"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26477"
                           xFract="0.64324932"
                           y3="8.02531"
                           yFract="0.89465945"
                           z3="8.29029"
                           zFract="0.344976"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.51431"
                           xFract="0.88865123"
                           y3="5.78124"
                           yFract="0.64449112"
                           z3="8.4361"
                           zFract="0.35199316"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82604"
                           xFract="0.89133973"
                           y3="8.01619"
                           yFract="0.89364276"
                           z3="8.56766"
                           zFract="0.35067853"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.25377"
                           xFract="0.03197615"
                           y3="6.82883"
                           yFract="0.76127618"
                           z3="10.01431"
                           zFract="0.44849141"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.25794"
                           xFract="0.20700251"
                           y3="8.90641"
                           yFract="0.99288425"
                           z3="10.15698"
                           zFract="0.44307989"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.17581"
                           xFract="0.51207887"
                           y3="5.01038"
                           yFract="0.55855585"
                           z3="10.11181"
                           zFract="0.44480841"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.79138"
                           xFract="0.6240043"
                           y3="7.54783"
                           yFract="0.84143011"
                           z3="10.51991"
                           zFract="0.45226508"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.70757"
                           xFract="0.76332546"
                           y3="1.4116"
                           yFract="0.1573648"
                           z3="10.00177"
                           zFract="0.44409603"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.06445"
                           xFract="0.94258396"
                           y3="4.02694"
                           yFract="0.44892221"
                           z3="10.32053"
                           zFract="0.44507121"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.11905"
                           xFract="0.37038368"
                           y3="2.24103"
                           yFract="0.24982944"
                           z3="9.99671"
                           zFract="0.45282693"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.78309"
                           xFract="0.21935989"
                           y3="4.37584"
                           yFract="0.48781749"
                           z3="8.51983"
                           zFract="0.3805967"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                  <formula concise="HBr7Cu64">
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
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                           z3="1.27381"
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
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                           zFract="0.15000389"/>
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                           yFract="0.0683761"
                           z3="5.36142"
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                           y3="2.84921"
                           yFract="0.31762918"
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                           zFract="0.24888747"/>
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                           y3="0.61387"
                           yFract="0.06843407"
                           z3="5.55364"
                           zFract="0.25022531"/>
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                           y3="2.84797"
                           yFract="0.31749095"
                           z3="5.70575"
                           zFract="0.25009525"/>
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                           y3="1.33201"
                           yFract="0.14849213"
                           z3="7.51836"
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                           yFract="0.3933897"
                           z3="7.79155"
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                           y3="1.26281"
                           yFract="0.14077773"
                           z3="7.75944"
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                           y3="3.51303"
                           yFract="0.39163166"
                           z3="7.93076"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.56698149"
                           z3="5.83994"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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="1.05467"
                           xFract="0.06772536"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.35928"
                           zFract="0.2486153"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35565"
                           xFract="0.06946523"
                           y3="2.84962"
                           yFract="0.31767489"
                           z3="5.52134"
                           zFract="0.24877248"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67324"
                           xFract="0.32100758"
                           y3="0.61343"
                           yFract="0.06838502"
                           z3="5.55055"
                           zFract="0.25008249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91096"
                           xFract="0.31648363"
                           y3="2.84943"
                           yFract="0.31765371"
                           z3="5.70893"
                           zFract="0.25024421"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22621"
                           xFract="0.14125198"
                           y3="1.33157"
                           yFract="0.14844307"
                           z3="7.52087"
                           zFract="0.34595832"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47141"
                           xFract="0.13972509"
                           y3="3.52662"
                           yFract="0.39314667"
                           z3="7.78299"
                           zFract="0.35105815"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79621"
                           xFract="0.39379302"
                           y3="1.2575"
                           yFract="0.14018577"
                           z3="7.74848"
                           zFract="0.34939797"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09697"
                           xFract="0.39417"
                           y3="3.51498"
                           yFract="0.39184905"
                           z3="7.93444"
                           zFract="0.35064231"/>
                     <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="3.60936"
                           xFract="0.06573729"
                           y3="5.09912"
                           yFract="0.56844856"
                           z3="5.68747"
                           zFract="0.24923094"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9396"
                           xFract="0.06821482"
                           y3="7.37009"
                           yFract="0.8216157"
                           z3="5.86033"
                           zFract="0.24975002"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21497"
                           xFract="0.31828317"
                           y3="5.08695"
                           yFract="0.56709185"
                           z3="5.83541"
                           zFract="0.24870805"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50569"
                           xFract="0.31772351"
                           y3="7.34382"
                           yFract="0.81868713"
                           z3="6.02719"
                           zFract="0.25025679"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79977"
                           xFract="0.13940538"
                           y3="5.84469"
                           yFract="0.65156451"
                           z3="7.82702"
                           zFract="0.34542972"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07286"
                           xFract="0.14234923"
                           y3="8.00778"
                           yFract="0.89270521"
                           z3="8.08731"
                           zFract="0.35041617"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37142"
                           xFract="0.39120742"
                           y3="5.7868"
                           yFract="0.64511094"
                           z3="7.98192"
                           zFract="0.34540934"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68937"
                           xFract="0.39494476"
                           y3="8.01369"
                           yFract="0.89336406"
                           z3="8.25023"
                           zFract="0.35053794"/>
                     <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="6.23148"
                           xFract="0.56753787"
                           y3="0.62713"
                           yFract="0.06991229"
                           z3="5.70507"
                           zFract="0.24996333"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51378"
                           xFract="0.56777914"
                           y3="2.85492"
                           yFract="0.31826573"
                           z3="5.8642"
                           zFract="0.25004549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79267"
                           xFract="0.81693219"
                           y3="0.59439"
                           yFract="0.06626244"
                           z3="5.84523"
                           zFract="0.24923615"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09216"
                           xFract="0.81678159"
                           y3="2.85916"
                           yFract="0.31873841"
                           z3="5.99359"
                           zFract="0.24869915"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3832"
                           xFract="0.64291806"
                           y3="1.27452"
                           yFract="0.14208315"
                           z3="7.89872"
                           zFract="0.34898851"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67473"
                           xFract="0.64337184"
                           y3="3.51455"
                           yFract="0.39180111"
                           z3="8.08796"
                           zFract="0.35044328"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01385"
                           xFract="0.89648837"
                           y3="1.28749"
                           yFract="0.14352905"
                           z3="7.97705"
                           zFract="0.34506931"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23307"
                           xFract="0.89009173"
                           y3="3.52501"
                           yFract="0.39296719"
                           z3="8.12557"
                           zFract="0.34481698"/>
                     <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="8.8239"
                           xFract="0.57066908"
                           y3="5.08344"
                           yFract="0.56670056"
                           z3="6.02579"
                           zFract="0.25016216"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07012"
                           xFract="0.56634762"
                           y3="7.33059"
                           yFract="0.81721225"
                           z3="6.17842"
                           zFract="0.25000963"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38068"
                           xFract="0.81554281"
                           y3="5.12443"
                           yFract="0.57127011"
                           z3="6.18498"
                           zFract="0.25022182"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6958"
                           xFract="0.82053536"
                           y3="7.32379"
                           yFract="0.81645419"
                           z3="6.34975"
                           zFract="0.25052269"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94391"
                           xFract="0.64016195"
                           y3="5.78165"
                           yFract="0.64453682"
                           z3="8.29589"
                           zFract="0.35279855"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26634"
                           xFract="0.6437426"
                           y3="8.01916"
                           yFract="0.89397385"
                           z3="8.28258"
                           zFract="0.34461821"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.51236"
                           xFract="0.88782079"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.43634"
                           zFract="0.3519908"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83052"
                           xFract="0.8915701"
                           y3="8.01984"
                           yFract="0.89404966"
                           z3="8.56401"
                           zFract="0.35048742"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.25461"
                           xFract="0.03195129"
                           y3="6.83074"
                           yFract="0.7614891"
                           z3="10.00443"
                           zFract="0.44801996"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.25963"
                           xFract="0.20703982"
                           y3="8.90868"
                           yFract="0.99313731"
                           z3="10.16038"
                           zFract="0.44323153"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.16732"
                           xFract="0.51112936"
                           y3="5.0127"
                           yFract="0.55881448"
                           z3="10.12078"
                           zFract="0.44525197"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.78909"
                           xFract="0.62633015"
                           y3="7.50196"
                           yFract="0.83631653"
                           z3="10.51898"
                           zFract="0.45230445"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.72638"
                           xFract="0.7641325"
                           y3="1.42981"
                           yFract="0.15939484"
                           z3="10.01337"
                           zFract="0.44455828"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.09009"
                           xFract="0.94575657"
                           y3="4.01444"
                           yFract="0.44752872"
                           z3="10.3251"
                           zFract="0.44523358"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.15443"
                           xFract="0.37499759"
                           y3="2.21953"
                           yFract="0.24743262"
                           z3="9.9890"
                           zFract="0.45239723"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.76731"
                           xFract="0.2179989"
                           y3="4.37288"
                           yFract="0.48748751"
                           z3="8.50331"
                           zFract="0.37986826"/>
                  </atomArray>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           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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                           yFract="0.49343384"
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                           xFract="0.49343352"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61836"
                           yFract="0.06893461"
                           z3="5.3601"
                           zFract="0.24865396"/>
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                           y3="2.84901"
                           yFract="0.31760689"
                           z3="5.52168"
                           zFract="0.24880168"/>
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                           xFract="0.32073235"
                           y3="0.61017"
                           yFract="0.06802159"
                           z3="5.5444"
                           zFract="0.24981158"/>
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                           y3="2.85307"
                           yFract="0.31805949"
                           z3="5.70545"
                           zFract="0.25007169"/>
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                           y3="1.32928"
                           yFract="0.14818779"
                           z3="7.52091"
                           zFract="0.34597522"/>
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                           xFract="0.13983825"
                           y3="3.52735"
                           yFract="0.39322805"
                           z3="7.77394"
                           zFract="0.35062564"/>
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                           x3="4.79958"
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                           y3="1.26466"
                           yFract="0.14098396"
                           z3="7.7465"
                           zFract="0.34928293"/>
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                           xFract="0.39330798"
                           y3="3.51515"
                           yFract="0.391868"
                           z3="7.93684"
                           zFract="0.35078064"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           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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                           yFract="0.56878857"
                           z3="5.68411"
                           zFract="0.24906647"/>
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                           yFract="0.82213185"
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                           y3="5.08938"
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                           z3="5.83655"
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                           y3="7.34317"
                           yFract="0.81861466"
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                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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="1.05185"
                           xFract="0.06718011"
                           y3="0.62121"
                           yFract="0.06925233"
                           z3="5.36124"
                           zFract="0.24870765"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34565"
                           xFract="0.06857966"
                           y3="2.84816"
                           yFract="0.31751213"
                           z3="5.52216"
                           zFract="0.24884244"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66202"
                           xFract="0.32035392"
                           y3="0.60567"
                           yFract="0.06751993"
                           z3="5.53593"
                           zFract="0.24943849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91291"
                           xFract="0.31619123"
                           y3="2.85809"
                           yFract="0.31861912"
                           z3="5.70065"
                           zFract="0.24983373"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21699"
                           xFract="0.14066283"
                           y3="1.32613"
                           yFract="0.14783662"
                           z3="7.52097"
                           zFract="0.34599872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47519"
                           xFract="0.13999441"
                           y3="3.52835"
                           yFract="0.39333953"
                           z3="7.76149"
                           zFract="0.35003064"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80421"
                           xFract="0.3936212"
                           y3="1.27452"
                           yFract="0.14208315"
                           z3="7.74378"
                           zFract="0.34912486"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07603"
                           xFract="0.39212363"
                           y3="3.51538"
                           yFract="0.39189364"
                           z3="7.94016"
                           zFract="0.35097176"/>
                     <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="3.61015"
                           xFract="0.06541161"
                           y3="5.10636"
                           yFract="0.56925567"
                           z3="5.67948"
                           zFract="0.24883984"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93936"
                           xFract="0.06758078"
                           y3="7.38109"
                           yFract="0.82284198"
                           z3="5.85108"
                           zFract="0.24929621"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21853"
                           xFract="0.31830688"
                           y3="5.09272"
                           yFract="0.56773509"
                           z3="5.83813"
                           zFract="0.24881639"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50466"
                           xFract="0.31770947"
                           y3="7.34228"
                           yFract="0.81851545"
                           z3="6.02407"
                           zFract="0.25011523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79998"
                           xFract="0.13996544"
                           y3="5.83497"
                           yFract="0.65048092"
                           z3="7.80501"
                           zFract="0.34440758"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07429"
                           xFract="0.14183664"
                           y3="8.0195"
                           yFract="0.89401175"
                           z3="8.08505"
                           zFract="0.35028591"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36633"
                           xFract="0.39082868"
                           y3="5.78476"
                           yFract="0.64488353"
                           z3="7.97976"
                           zFract="0.3453256"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67297"
                           xFract="0.39387312"
                           y3="8.00444"
                           yFract="0.89233287"
                           z3="8.25079"
                           zFract="0.35062711"/>
                     <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="6.23941"
                           xFract="0.56876866"
                           y3="0.61877"
                           yFract="0.06898032"
                           z3="5.69746"
                           zFract="0.2495956"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51038"
                           xFract="0.56709064"
                           y3="2.8614"
                           yFract="0.31898812"
                           z3="5.86916"
                           zFract="0.25027835"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80082"
                           xFract="0.81761894"
                           y3="0.59621"
                           yFract="0.06646533"
                           z3="5.84689"
                           zFract="0.24928786"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09913"
                           xFract="0.81718712"
                           y3="2.86399"
                           yFract="0.31927685"
                           z3="5.9975"
                           zFract="0.24885533"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37422"
                           xFract="0.6416252"
                           y3="1.28217"
                           yFract="0.14293597"
                           z3="7.91194"
                           zFract="0.34962496"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67163"
                           xFract="0.64278287"
                           y3="3.51976"
                           yFract="0.39238192"
                           z3="8.08977"
                           zFract="0.35052886"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01308"
                           xFract="0.89620459"
                           y3="1.29126"
                           yFract="0.14394933"
                           z3="7.97089"
                           zFract="0.34477479"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23282"
                           xFract="0.8896111"
                           y3="3.53323"
                           yFract="0.39388355"
                           z3="8.12463"
                           zFract="0.34475966"/>
                     <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="8.81974"
                           xFract="0.57020754"
                           y3="5.08451"
                           yFract="0.56681984"
                           z3="6.03056"
                           zFract="0.25039728"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06967"
                           xFract="0.56598926"
                           y3="7.33626"
                           yFract="0.81784434"
                           z3="6.17701"
                           zFract="0.24993498"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3791"
                           xFract="0.81536897"
                           y3="5.12481"
                           yFract="0.57131247"
                           z3="6.1885"
                           zFract="0.25039171"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69834"
                           xFract="0.82041882"
                           y3="7.33031"
                           yFract="0.81718103"
                           z3="6.34622"
                           zFract="0.25033804"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94379"
                           xFract="0.64011203"
                           y3="5.78234"
                           yFract="0.64461375"
                           z3="8.29923"
                           zFract="0.35295522"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26564"
                           xFract="0.64362496"
                           y3="8.02006"
                           yFract="0.89407418"
                           z3="8.28211"
                           zFract="0.34459657"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.50952"
                           xFract="0.88728083"
                           y3="5.79758"
                           yFract="0.6463127"
                           z3="8.43976"
                           zFract="0.35215226"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83039"
                           xFract="0.89078676"
                           y3="8.03372"
                           yFract="0.895597"
                           z3="8.55078"
                           zFract="0.34984082"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.25563"
                           xFract="0.03165673"
                           y3="6.83782"
                           yFract="0.76227838"
                           z3="10.01092"
                           zFract="0.44831119"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.26564"
                           xFract="0.20764632"
                           y3="8.90822"
                           yFract="0.99308603"
                           z3="10.15867"
                           zFract="0.44313433"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.15061"
                           xFract="0.50948522"
                           y3="5.01322"
                           yFract="0.55887245"
                           z3="10.12802"
                           zFract="0.44564068"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.79057"
                           xFract="0.62973122"
                           y3="7.44329"
                           yFract="0.82977601"
                           z3="10.50529"
                           zFract="0.45175269"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.75418"
                           xFract="0.76595515"
                           y3="1.44538"
                           yFract="0.16113058"
                           z3="10.01791"
                           zFract="0.44466612"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.1249"
                           xFract="0.95051807"
                           y3="3.98929"
                           yFract="0.444725"
                           z3="10.32753"
                           zFract="0.44528971"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.19962"
                           xFract="0.3806192"
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                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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="1.04619"
                           xFract="0.06653858"
                           y3="0.62291"
                           yFract="0.06944184"
                           z3="5.36128"
                           zFract="0.24872303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34053"
                           xFract="0.06818914"
                           y3="2.84628"
                           yFract="0.31730255"
                           z3="5.52406"
                           zFract="0.24894994"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65411"
                           xFract="0.31970037"
                           y3="0.60367"
                           yFract="0.06729697"
                           z3="5.53255"
                           zFract="0.24930529"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91335"
                           xFract="0.31608049"
                           y3="2.86085"
                           yFract="0.31892681"
                           z3="5.67918"
                           zFract="0.24881555"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21687"
                           xFract="0.14058625"
                           y3="1.3273"
                           yFract="0.14796706"
                           z3="7.5148"
                           zFract="0.3457062"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46638"
                           xFract="0.13904562"
                           y3="3.5301"
                           yFract="0.39353462"
                           z3="7.72861"
                           zFract="0.34850286"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80266"
                           xFract="0.39309709"
                           y3="1.28126"
                           yFract="0.14283453"
                           z3="7.71717"
                           zFract="0.34786343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07304"
                           xFract="0.3915564"
                           y3="3.52039"
                           yFract="0.39245215"
                           z3="7.93364"
                           zFract="0.35066461"/>
                     <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="3.60647"
                           xFract="0.06463162"
                           y3="5.1140"
                           yFract="0.57010738"
                           z3="5.66809"
                           zFract="0.24830067"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94127"
                           xFract="0.06721676"
                           y3="7.39097"
                           yFract="0.8239434"
                           z3="5.83591"
                           zFract="0.24855894"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22423"
                           xFract="0.318563"
                           y3="5.09803"
                           yFract="0.56832705"
                           z3="5.83999"
                           zFract="0.24887877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50198"
                           xFract="0.31745929"
                           y3="7.34212"
                           yFract="0.81849761"
                           z3="6.01757"
                           zFract="0.24981676"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79402"
                           xFract="0.13956813"
                           y3="5.83175"
                           yFract="0.65012196"
                           z3="7.79876"
                           zFract="0.34413547"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06733"
                           xFract="0.14079901"
                           y3="8.02607"
                           yFract="0.89474418"
                           z3="8.08328"
                           zFract="0.35021157"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35607"
                           xFract="0.39036223"
                           y3="5.7753"
                           yFract="0.64382893"
                           z3="7.98081"
                           zFract="0.34542051"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66479"
                           xFract="0.39300744"
                           y3="8.00579"
                           yFract="0.89248337"
                           z3="8.24639"
                           zFract="0.350441"/>
                     <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="6.24294"
                           xFract="0.56932368"
                           y3="0.61492"
                           yFract="0.06855112"
                           z3="5.69491"
                           zFract="0.24947161"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50589"
                           xFract="0.56631788"
                           y3="2.8675"
                           yFract="0.31966815"
                           z3="5.87978"
                           zFract="0.25078184"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80678"
                           xFract="0.81766086"
                           y3="0.60583"
                           yFract="0.06753777"
                           z3="5.85009"
                           zFract="0.24940548"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10036"
                           xFract="0.81676793"
                           y3="2.87368"
                           yFract="0.32035709"
                           z3="6.00108"
                           zFract="0.24900439"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36529"
                           xFract="0.6401828"
                           y3="1.2926"
                           yFract="0.14409871"
                           z3="7.92906"
                           zFract="0.35044051"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65815"
                           xFract="0.64097727"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.09559"
                           zFract="0.35082706"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00455"
                           xFract="0.89495967"
                           y3="1.29883"
                           yFract="0.14479323"
                           z3="7.96702"
                           zFract="0.34460429"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23792"
                           xFract="0.88964873"
                           y3="3.54143"
                           yFract="0.39479769"
                           z3="8.13508"
                           zFract="0.34522396"/>
                     <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="8.81976"
                           xFract="0.57004288"
                           y3="5.08751"
                           yFract="0.56715428"
                           z3="6.03525"
                           zFract="0.25061334"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06683"
                           xFract="0.56551371"
                           y3="7.33988"
                           yFract="0.8182479"
                           z3="6.17957"
                           zFract="0.25005783"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37801"
                           xFract="0.81490377"
                           y3="5.13129"
                           yFract="0.57203486"
                           z3="6.19084"
                           zFract="0.25049437"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69969"
                           xFract="0.82031886"
                           y3="7.33446"
                           yFract="0.81764368"
                           z3="6.34058"
                           zFract="0.25006129"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94126"
                           xFract="0.63972975"
                           y3="5.78482"
                           yFract="0.64489021"
                           z3="8.3066"
                           zFract="0.35330588"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25932"
                           xFract="0.64232934"
                           y3="8.03239"
                           yFract="0.89544873"
                           z3="8.28341"
                           zFract="0.34465551"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.51093"
                           xFract="0.88729107"
                           y3="5.79985"
                           yFract="0.64656576"
                           z3="8.44764"
                           zFract="0.35251594"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8344"
                           xFract="0.89070571"
                           y3="8.04216"
                           yFract="0.89653789"
                           z3="8.53979"
                           zFract="0.34929698"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.25907"
                           xFract="0.03145171"
                           y3="6.8475"
                           yFract="0.7633575"
                           z3="10.00026"
                           zFract="0.44778249"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.28002"
                           xFract="0.20923627"
                           y3="8.90462"
                           yFract="0.9926847"
                           z3="10.16181"
                           zFract="0.4432469"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.12125"
                           xFract="0.50665881"
                           y3="5.01301"
                           yFract="0.55884904"
                           z3="10.12803"
                           zFract="0.44572622"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.79214"
                           xFract="0.63442099"
                           y3="7.36157"
                           yFract="0.82066589"
                           z3="10.48654"
                           zFract="0.45100058"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.79743"
                           xFract="0.76913578"
                           y3="1.46339"
                           yFract="0.16313833"
                           z3="10.01603"
                           zFract="0.4444226"/>
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                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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="1.04559"
                           xFract="0.06652667"
                           y3="0.62208"
                           yFract="0.06934932"
                           z3="5.35883"
                           zFract="0.24861063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34445"
                           xFract="0.06845089"
                           y3="2.84839"
                           yFract="0.31753777"
                           z3="5.51574"
                           zFract="0.24854282"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66021"
                           xFract="0.3198802"
                           y3="0.61105"
                           yFract="0.06811969"
                           z3="5.54132"
                           zFract="0.24968887"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91086"
                           xFract="0.31614189"
                           y3="2.85541"
                           yFract="0.31832036"
                           z3="5.66967"
                           zFract="0.24838342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22207"
                           xFract="0.14094508"
                           y3="1.32989"
                           yFract="0.14825579"
                           z3="7.51471"
                           zFract="0.34568263"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46378"
                           xFract="0.13858272"
                           y3="3.53391"
                           yFract="0.39395936"
                           z3="7.71355"
                           zFract="0.34779392"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78732"
                           xFract="0.39224675"
                           y3="1.26987"
                           yFract="0.14156477"
                           z3="7.68984"
                           zFract="0.34663811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07655"
                           xFract="0.39119488"
                           y3="3.53301"
                           yFract="0.39385903"
                           z3="7.9210"
                           zFract="0.35003743"/>
                     <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="3.60363"
                           xFract="0.06428046"
                           y3="5.11538"
                           yFract="0.57026122"
                           z3="5.66743"
                           zFract="0.24827544"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94111"
                           xFract="0.06781547"
                           y3="7.37991"
                           yFract="0.82271043"
                           z3="5.84022"
                           zFract="0.24878109"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21975"
                           xFract="0.31821046"
                           y3="5.09658"
                           yFract="0.5681654"
                           z3="5.83324"
                           zFract="0.24857586"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49975"
                           xFract="0.31721818"
                           y3="7.34258"
                           yFract="0.81854889"
                           z3="6.02066"
                           zFract="0.24996812"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78661"
                           xFract="0.13788116"
                           y3="5.84923"
                           yFract="0.65207062"
                           z3="7.80743"
                           zFract="0.34453645"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06055"
                           xFract="0.14063674"
                           y3="8.01719"
                           yFract="0.89375424"
                           z3="8.08323"
                           zFract="0.3502436"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3515"
                           xFract="0.38955841"
                           y3="5.78182"
                           yFract="0.64455578"
                           z3="7.97981"
                           zFract="0.34537565"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67084"
                           xFract="0.39301363"
                           y3="8.01621"
                           yFract="0.89364499"
                           z3="8.23833"
                           zFract="0.35002612"/>
                     <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="6.24026"
                           xFract="0.56858317"
                           y3="0.62359"
                           yFract="0.06951765"
                           z3="5.69949"
                           zFract="0.24968081"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50902"
                           xFract="0.56689421"
                           y3="2.86257"
                           yFract="0.31911855"
                           z3="5.87821"
                           zFract="0.25070702"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79418"
                           xFract="0.81586591"
                           y3="0.61622"
                           yFract="0.06869604"
                           z3="5.84993"
                           zFract="0.24941694"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09343"
                           xFract="0.81570432"
                           y3="2.88077"
                           yFract="0.32114748"
                           z3="6.00218"
                           zFract="0.24906441"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36663"
                           xFract="0.64041173"
                           y3="1.29081"
                           yFract="0.14389916"
                           z3="7.93448"
                           zFract="0.35069519"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65834"
                           xFract="0.64078295"
                           y3="3.53264"
                           yFract="0.39381778"
                           z3="8.10084"
                           zFract="0.35106765"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00569"
                           xFract="0.89459785"
                           y3="1.30733"
                           yFract="0.14574081"
                           z3="7.96062"
                           zFract="0.34428505"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22995"
                           xFract="0.88894773"
                           y3="3.54018"
                           yFract="0.39465834"
                           z3="8.1384"
                           zFract="0.34540558"/>
                     <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="8.82599"
                           xFract="0.57041243"
                           y3="5.0917"
                           yFract="0.56762138"
                           z3="6.03528"
                           zFract="0.25058978"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06463"
                           xFract="0.56545653"
                           y3="7.33708"
                           yFract="0.81793575"
                           z3="6.18276"
                           zFract="0.25021926"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37907"
                           xFract="0.81473635"
                           y3="5.13615"
                           yFract="0.57257665"
                           z3="6.1931"
                           zFract="0.25058975"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69706"
                           xFract="0.82011295"
                           y3="7.33359"
                           yFract="0.81754669"
                           z3="6.34445"
                           zFract="0.2502528"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93728"
                           xFract="0.63907737"
                           y3="5.78964"
                           yFract="0.64542755"
                           z3="8.31176"
                           zFract="0.3535526"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25968"
                           xFract="0.64185159"
                           y3="8.04162"
                           yFract="0.89647769"
                           z3="8.2838"
                           zFract="0.34465744"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.51339"
                           xFract="0.88717013"
                           y3="5.80631"
                           yFract="0.64728591"
                           z3="8.45098"
                           zFract="0.35265553"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83367"
                           xFract="0.89103552"
                           y3="8.03495"
                           yFract="0.89573412"
                           z3="8.5378"
                           zFract="0.3492173"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.26179"
                           xFract="0.03140144"
                           y3="6.85314"
                           yFract="0.76398625"
                           z3="9.98037"
                           zFract="0.44682741"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.28975"
                           xFract="0.21048668"
                           y3="8.89904"
                           yFract="0.99206264"
                           z3="10.15965"
                           zFract="0.4431263"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.0984"
                           xFract="0.50460329"
                           y3="5.01025"
                           yFract="0.55854135"
                           z3="10.1305"
                           zFract="0.44591323"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.79902"
                           xFract="0.63731228"
                           y3="7.32148"
                           yFract="0.81619667"
                           z3="10.47528"
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
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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 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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="1.04521"
                           xFract="0.06653159"
                           y3="0.62133"
                           yFract="0.06926571"
                           z3="5.35858"
                           zFract="0.2486012"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34345"
                           xFract="0.06827982"
                           y3="2.84973"
                           yFract="0.31768715"
                           z3="5.51293"
                           zFract="0.24841098"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66092"
                           xFract="0.31990108"
                           y3="0.61191"
                           yFract="0.06821557"
                           z3="5.5385"
                           zFract="0.24955242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9111"
                           xFract="0.31611567"
                           y3="2.8563"
                           yFract="0.31841957"
                           z3="5.66977"
                           zFract="0.24838596"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22002"
                           xFract="0.14069583"
                           y3="1.33081"
                           yFract="0.14835835"
                           z3="7.51589"
                           zFract="0.34574264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46779"
                           xFract="0.13881152"
                           y3="3.53677"
                           yFract="0.39427819"
                           z3="7.71331"
                           zFract="0.34776626"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78731"
                           xFract="0.39202533"
                           y3="1.27384"
                           yFract="0.14200735"
                           z3="7.69475"
                           zFract="0.34686302"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07303"
                           xFract="0.39078244"
                           y3="3.53431"
                           yFract="0.39400395"
                           z3="7.91866"
                           zFract="0.34993509"/>
                     <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="3.60398"
                           xFract="0.06432818"
                           y3="5.11513"
                           yFract="0.57023335"
                           z3="5.66998"
                           zFract="0.24839508"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93933"
                           xFract="0.06775891"
                           y3="7.37783"
                           yFract="0.82247855"
                           z3="5.8419"
                           zFract="0.24886891"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21688"
                           xFract="0.31803244"
                           y3="5.09479"
                           yFract="0.56796585"
                           z3="5.8318"
                           zFract="0.24851924"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49949"
                           xFract="0.31712419"
                           y3="7.34382"
                           yFract="0.81868713"
                           z3="6.02187"
                           zFract="0.25002385"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78571"
                           xFract="0.13821398"
                           y3="5.84167"
                           yFract="0.65122784"
                           z3="7.80909"
                           zFract="0.34462994"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06157"
                           xFract="0.14072479"
                           y3="8.01738"
                           yFract="0.89377542"
                           z3="8.08443"
                           zFract="0.35029692"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35262"
                           xFract="0.38938568"
                           y3="5.78688"
                           yFract="0.64511986"
                           z3="7.97857"
                           zFract="0.34530551"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67238"
                           xFract="0.39302588"
                           y3="8.01867"
                           yFract="0.89391923"
                           z3="8.23557"
                           zFract="0.34988743"/>
                     <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="6.23977"
                           xFract="0.5684053"
                           y3="0.62594"
                           yFract="0.06977963"
                           z3="5.69913"
                           zFract="0.24966133"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51027"
                           xFract="0.56701171"
                           y3="2.86263"
                           yFract="0.31912524"
                           z3="5.8758"
                           zFract="0.25058968"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7905"
                           xFract="0.81556905"
                           y3="0.61516"
                           yFract="0.06857788"
                           z3="5.84974"
                           zFract="0.24942037"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0925"
                           xFract="0.81556001"
                           y3="2.88175"
                           yFract="0.32125673"
                           z3="6.00112"
                           zFract="0.24901548"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36763"
                           xFract="0.64054782"
                           y3="1.2901"
                           yFract="0.14382001"
                           z3="7.93825"
                           zFract="0.35087124"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65988"
                           xFract="0.64088573"
                           y3="3.53347"
                           yFract="0.39391031"
                           z3="8.10279"
                           zFract="0.35115376"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0059"
                           xFract="0.89461815"
                           y3="1.30733"
                           yFract="0.14574081"
                           z3="7.96047"
                           zFract="0.34427737"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22709"
                           xFract="0.88866127"
                           y3="3.54036"
                           yFract="0.3946784"
                           z3="8.13754"
                           zFract="0.34537298"/>
                     <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="8.82603"
                           xFract="0.57034133"
                           y3="5.09305"
                           yFract="0.56777188"
                           z3="6.03577"
                           zFract="0.25061051"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0648"
                           xFract="0.56545853"
                           y3="7.33734"
                           yFract="0.81796474"
                           z3="6.1828"
                           zFract="0.25022022"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38008"
                           xFract="0.81486286"
                           y3="5.13563"
                           yFract="0.57251868"
                           z3="6.19492"
                           zFract="0.25067352"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69568"
                           xFract="0.81992402"
                           y3="7.33459"
                           yFract="0.81765817"
                           z3="6.34587"
                           zFract="0.25032206"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93584"
                           xFract="0.63880268"
                           y3="5.79208"
                           yFract="0.64569956"
                           z3="8.3141"
                           zFract="0.35366301"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26171"
                           xFract="0.6419312"
                           y3="8.04372"
                           yFract="0.89671179"
                           z3="8.28419"
                           zFract="0.34466647"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.51079"
                           xFract="0.88687494"
                           y3="5.8071"
                           yFract="0.64737398"
                           z3="8.45187"
                           zFract="0.35270368"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82976"
                           xFract="0.89050541"
                           y3="8.03769"
                           yFract="0.89603957"
                           z3="8.53541"
                           zFract="0.34911132"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.26201"
                           xFract="0.03118615"
                           y3="6.8574"
                           yFract="0.76446115"
                           z3="9.98148"
                           zFract="0.446872"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.29477"
                           xFract="0.21121682"
                           y3="8.89463"
                           yFract="0.99157102"
                           z3="10.15645"
                           zFract="0.4429683"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.09024"
                           xFract="0.5039922"
                           y3="5.00705"
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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="1.04359"
                           xFract="0.06654214"
                           y3="0.61832"
                           yFract="0.06893015"
                           z3="5.35636"
                           zFract="0.24850623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34218"
                           xFract="0.06783886"
                           y3="2.85546"
                           yFract="0.31832593"
                           z3="5.49872"
                           zFract="0.24773507"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66671"
                           xFract="0.32007205"
                           y3="0.61891"
                           yFract="0.06899592"
                           z3="5.53364"
                           zFract="0.24929488"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91055"
                           xFract="0.31605806"
                           y3="2.85638"
                           yFract="0.31842849"
                           z3="5.66488"
                           zFract="0.24815685"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21588"
                           xFract="0.14004076"
                           y3="1.3354"
                           yFract="0.14887004"
                           z3="7.51988"
                           zFract="0.34593505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48009"
                           xFract="0.13933912"
                           y3="3.54868"
                           yFract="0.39560591"
                           z3="7.70421"
                           zFract="0.34728182"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77882"
                           xFract="0.39079594"
                           y3="1.2812"
                           yFract="0.14282784"
                           z3="7.69654"
                           zFract="0.34695962"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06289"
                           xFract="0.38916754"
                           y3="3.54574"
                           yFract="0.39527816"
                           z3="7.90366"
                           zFract="0.34923801"/>
                     <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="3.6036"
                           xFract="0.06429755"
                           y3="5.11502"
                           yFract="0.57022109"
                           z3="5.67835"
                           zFract="0.248791"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93312"
                           xFract="0.06789163"
                           y3="7.36463"
                           yFract="0.82100702"
                           z3="5.85002"
                           zFract="0.24929173"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.20455"
                           xFract="0.31722595"
                           y3="5.08785"
                           yFract="0.56719218"
                           z3="5.82317"
                           zFract="0.24815951"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49737"
                           xFract="0.31666993"
                           y3="7.34831"
                           yFract="0.81918767"
                           z3="6.02773"
                           zFract="0.25029876"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77854"
                           xFract="0.13842605"
                           y3="5.82537"
                           yFract="0.64941072"
                           z3="7.81954"
                           zFract="0.34517056"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06131"
                           xFract="0.14093456"
                           y3="8.01315"
                           yFract="0.89330386"
                           z3="8.08852"
                           zFract="0.35049758"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35395"
                           xFract="0.38835032"
                           y3="5.80784"
                           yFract="0.64745648"
                           z3="7.97379"
                           zFract="0.34504129"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6810"
                           xFract="0.39307059"
                           y3="8.03287"
                           yFract="0.89550224"
                           z3="8.22169"
                           zFract="0.34918441"/>
                     <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="6.2366"
                           xFract="0.56738641"
                           y3="0.63877"
                           yFract="0.07120991"
                           z3="5.70039"
                           zFract="0.24970845"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51626"
                           xFract="0.56773066"
                           y3="2.86011"
                           yFract="0.31884431"
                           z3="5.86669"
                           zFract="0.25014707"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.77093"
                           xFract="0.81356127"
                           y3="0.61725"
                           yFract="0.06881087"
                           z3="5.84902"
                           zFract="0.2494394"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08547"
                           xFract="0.8144773"
                           y3="2.88901"
                           yFract="0.32206608"
                           z3="5.9981"
                           zFract="0.24888125"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37178"
                           xFract="0.64113889"
                           y3="1.28668"
                           yFract="0.14343875"
                           z3="7.95417"
                           zFract="0.3516156"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66526"
                           xFract="0.64112979"
                           y3="3.53844"
                           yFract="0.39446436"
                           z3="8.11237"
                           zFract="0.35158163"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00724"
                           xFract="0.89448891"
                           y3="1.31199"
                           yFract="0.1462603"
                           z3="7.95644"
                           zFract="0.34407571"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2129"
                           xFract="0.88729293"
                           y3="3.5403"
                           yFract="0.39467171"
                           z3="8.13642"
                           zFract="0.34536122"/>
                     <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="8.82961"
                           xFract="0.570302"
                           y3="5.09999"
                           yFract="0.56854555"
                           z3="6.03745"
                           zFract="0.2506678"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06419"
                           xFract="0.56543454"
                           y3="7.33671"
                           yFract="0.8178945"
                           z3="6.18469"
                           zFract="0.25031215"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38412"
                           xFract="0.81520285"
                           y3="5.13654"
                           yFract="0.57262013"
                           z3="6.2024"
                           zFract="0.25101302"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68951"
                           xFract="0.81916323"
                           y3="7.33755"
                           yFract="0.81798815"
                           z3="6.35291"
                           zFract="0.25066685"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9287"
                           xFract="0.63750054"
                           y3="5.8031"
                           yFract="0.64692806"
                           z3="8.32497"
                           zFract="0.35417773"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26887"
                           xFract="0.64194251"
                           y3="8.05598"
                           yFract="0.89807854"
                           z3="8.28572"
                           zFract="0.34469747"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.50323"
                           xFract="0.88579597"
                           y3="5.81337"
                           yFract="0.64807296"
                           z3="8.45677"
                           zFract="0.35294605"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.81596"
                           xFract="0.88887101"
                           y3="8.0431"
                           yFract="0.89664268"
                           z3="8.52611"
                           zFract="0.34870361"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.26425"
                           xFract="0.03041977"
                           y3="6.8751"
                           yFract="0.76643434"
                           z3="9.97435"
                           zFract="0.4464998"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.31737"
                           xFract="0.21441322"
                           y3="8.87641"
                           yFract="0.98953986"
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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="1.04261"
                           xFract="0.06640187"
                           y3="0.61914"
                           yFract="0.06902156"
                           z3="5.35783"
                           zFract="0.24857699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34085"
                           xFract="0.06783413"
                           y3="2.85323"
                           yFract="0.31807733"
                           z3="5.5059"
                           zFract="0.24808117"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66321"
                           xFract="0.31984978"
                           y3="0.61682"
                           yFract="0.06876293"
                           z3="5.53296"
                           zFract="0.2492764"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91089"
                           xFract="0.31601818"
                           y3="2.85769"
                           yFract="0.31857453"
                           z3="5.66697"
                           zFract="0.24825223"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21546"
                           xFract="0.13992574"
                           y3="1.33674"
                           yFract="0.14901942"
                           z3="7.51699"
                           zFract="0.34579776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4732"
                           xFract="0.138913"
                           y3="3.54436"
                           yFract="0.39512432"
                           z3="7.70732"
                           zFract="0.34745555"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78341"
                           xFract="0.39117299"
                           y3="1.2824"
                           yFract="0.14296162"
                           z3="7.69913"
                           zFract="0.34706649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06986"
                           xFract="0.3902028"
                           y3="3.53923"
                           yFract="0.39455243"
                           z3="7.90712"
                           zFract="0.34939191"/>
                     <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="3.60277"
                           xFract="0.064179"
                           y3="5.11571"
                           yFract="0.57029801"
                           z3="5.67505"
                           zFract="0.24863665"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93423"
                           xFract="0.06767685"
                           y3="7.37043"
                           yFract="0.8216536"
                           z3="5.84783"
                           zFract="0.24917558"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.20953"
                           xFract="0.31756074"
                           y3="5.09049"
                           yFract="0.56748649"
                           z3="5.82708"
                           zFract="0.24832508"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49753"
                           xFract="0.31671816"
                           y3="7.34772"
                           yFract="0.8191219"
                           z3="6.02369"
                           zFract="0.2501088"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78135"
                           xFract="0.13839337"
                           y3="5.83085"
                           yFract="0.65002163"
                           z3="7.81528"
                           zFract="0.34495245"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05988"
                           xFract="0.14062973"
                           y3="8.01615"
                           yFract="0.8936383"
                           z3="8.08753"
                           zFract="0.35045002"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35429"
                           xFract="0.38873469"
                           y3="5.80151"
                           yFract="0.64675081"
                           z3="7.97439"
                           zFract="0.34507917"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67866"
                           xFract="0.3930593"
                           y3="8.0290"
                           yFract="0.89507081"
                           z3="8.22373"
                           zFract="0.34929381"/>
                     <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="6.23685"
                           xFract="0.56767546"
                           y3="0.6340"
                           yFract="0.07067815"
                           z3="5.69999"
                           zFract="0.24969684"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51389"
                           xFract="0.56732776"
                           y3="2.86324"
                           yFract="0.31919324"
                           z3="5.87108"
                           zFract="0.25035567"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.77961"
                           xFract="0.8145447"
                           y3="0.61465"
                           yFract="0.06852102"
                           z3="5.84985"
                           zFract="0.24945783"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08847"
                           xFract="0.81496332"
                           y3="2.88548"
                           yFract="0.32167255"
                           z3="5.99844"
                           zFract="0.24889452"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36992"
                           xFract="0.6407081"
                           y3="1.2912"
                           yFract="0.14394264"
                           z3="7.95193"
                           zFract="0.3515078"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66175"
                           xFract="0.64081827"
                           y3="3.53794"
                           yFract="0.39440862"
                           z3="8.1093"
                           zFract="0.35144784"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00542"
                           xFract="0.89450345"
                           y3="1.30856"
                           yFract="0.14587793"
                           z3="7.95733"
                           zFract="0.34412865"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22047"
                           xFract="0.88792639"
                           y3="3.54207"
                           yFract="0.39486903"
                           z3="8.13798"
                           zFract="0.34540998"/>
                     <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="8.82657"
                           xFract="0.57011809"
                           y3="5.09801"
                           yFract="0.56832482"
                           z3="6.03809"
                           zFract="0.25071006"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06535"
                           xFract="0.56545505"
                           y3="7.33836"
                           yFract="0.81807845"
                           z3="6.18351"
                           zFract="0.25025041"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38277"
                           xFract="0.81511955"
                           y3="5.13569"
                           yFract="0.57252537"
                           z3="6.20056"
                           zFract="0.25093158"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69083"
                           xFract="0.81933914"
                           y3="7.33668"
                           yFract="0.81789116"
                           z3="6.34854"
                           zFract="0.25045845"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93047"
                           xFract="0.63780047"
                           y3="5.80078"
                           yFract="0.64666943"
                           z3="8.32276"
                           zFract="0.35407229"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26573"
                           xFract="0.64175393"
                           y3="8.05391"
                           yFract="0.89784777"
                           z3="8.28455"
                           zFract="0.34465482"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.50301"
                           xFract="0.88595962"
                           y3="5.81004"
                           yFract="0.64770173"
                           z3="8.45686"
                           zFract="0.35295649"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82163"
                           xFract="0.88945631"
                           y3="8.04243"
                           yFract="0.89656798"
                           z3="8.52841"
                           zFract="0.34879681"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.26316"
                           xFract="0.03048267"
                           y3="6.87207"
                           yFract="0.76609656"
                           z3="9.97997"
                           zFract="0.44677298"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 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 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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="1.03562"
                           xFract="0.06582948"
                           y3="0.61728"
                           yFract="0.06881421"
                           z3="5.35965"
                           zFract="0.24868608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33276"
                           xFract="0.06700769"
                           y3="2.85403"
                           yFract="0.31816652"
                           z3="5.51066"
                           zFract="0.24832761"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65827"
                           xFract="0.31903407"
                           y3="0.62291"
                           yFract="0.06944184"
                           z3="5.52373"
                           zFract="0.2488453"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90973"
                           xFract="0.31559285"
                           y3="2.86333"
                           yFract="0.31920328"
                           z3="5.66708"
                           zFract="0.24825134"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20691"
                           xFract="0.13840401"
                           y3="1.34926"
                           yFract="0.15041515"
                           z3="7.51196"
                           zFract="0.34556436"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46954"
                           xFract="0.13822935"
                           y3="3.5503"
                           yFract="0.39578651"
                           z3="7.70493"
                           zFract="0.3473435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7835"
                           xFract="0.39035983"
                           y3="1.2972"
                           yFract="0.14461152"
                           z3="7.70248"
                           zFract="0.34719946"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08056"
                           xFract="0.39139815"
                           y3="3.53633"
                           yFract="0.39422914"
                           z3="7.89557"
                           zFract="0.3488213"/>
                     <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="3.59776"
                           xFract="0.06348037"
                           y3="5.11957"
                           yFract="0.57072832"
                           z3="5.67524"
                           zFract="0.24865362"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92846"
                           xFract="0.06708522"
                           y3="7.37104"
                           yFract="0.8217216"
                           z3="5.85254"
                           zFract="0.24941328"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.20917"
                           xFract="0.31743764"
                           y3="5.09208"
                           yFract="0.56766374"
                           z3="5.82816"
                           zFract="0.24837439"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49355"
                           xFract="0.31601302"
                           y3="7.35349"
                           yFract="0.81976513"
                           z3="6.01533"
                           zFract="0.24971648"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77923"
                           xFract="0.13858604"
                           y3="5.82369"
                           yFract="0.64922343"
                           z3="7.82105"
                           zFract="0.34524257"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05259"
                           xFract="0.13962129"
                           y3="8.02162"
                           yFract="0.89424809"
                           z3="8.09133"
                           zFract="0.35064108"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3568"
                           xFract="0.38834094"
                           y3="5.81297"
                           yFract="0.64802837"
                           z3="7.96811"
                           zFract="0.34475669"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68314"
                           xFract="0.39283265"
                           y3="8.04088"
                           yFract="0.89639519"
                           z3="8.20372"
                           zFract="0.34831758"/>
                     <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="6.23275"
                           xFract="0.5670559"
                           y3="0.63802"
                           yFract="0.0711263"
                           z3="5.70165"
                           zFract="0.24978022"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51563"
                           xFract="0.56708391"
                           y3="2.87066"
                           yFract="0.32002042"
                           z3="5.87365"
                           zFract="0.25045943"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78066"
                           xFract="0.81494328"
                           y3="0.6093"
                           yFract="0.0679246"
                           z3="5.85188"
                           zFract="0.24955945"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08849"
                           xFract="0.81506576"
                           y3="2.88367"
                           yFract="0.32147077"
                           z3="5.99678"
                           zFract="0.24881922"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37045"
                           xFract="0.63999633"
                           y3="1.30494"
                           yFract="0.14547437"
                           z3="7.97244"
                           zFract="0.35245036"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65888"
                           xFract="0.64010214"
                           y3="3.54584"
                           yFract="0.39528931"
                           z3="8.11277"
                           zFract="0.35160654"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99872"
                           xFract="0.89407237"
                           y3="1.30466"
                           yFract="0.14544315"
                           z3="7.95287"
                           zFract="0.34394421"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22379"
                           xFract="0.88780807"
                           y3="3.54998"
                           yFract="0.39575084"
                           z3="8.14108"
                           zFract="0.34553335"/>
                     <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="8.82162"
                           xFract="0.56938693"
                           y3="5.10256"
                           yFract="0.56883205"
                           z3="6.0440"
                           zFract="0.2509954"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06881"
                           xFract="0.56547354"
                           y3="7.34405"
                           yFract="0.81871277"
                           z3="6.18074"
                           zFract="0.25010031"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38174"
                           xFract="0.81510107"
                           y3="5.13423"
                           yFract="0.57236261"
                           z3="6.20537"
                           zFract="0.25116378"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68495"
                           xFract="0.81871688"
                           y3="7.33765"
                           yFract="0.8179993"
                           z3="6.34185"
                           zFract="0.25015837"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.92421"
                           xFract="0.63663282"
                           y3="5.81091"
                           yFract="0.64779872"
                           z3="8.33253"
                           zFract="0.35453409"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26509"
                           xFract="0.64084855"
                           y3="8.0691"
                           yFract="0.89954115"
                           z3="8.28157"
                           zFract="0.34449079"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.48926"
                           xFract="0.88466714"
                           y3="5.80938"
                           yFract="0.64762816"
                           z3="8.4675"
                           zFract="0.35349894"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82163"
                           xFract="0.8892303"
                           y3="8.0465"
                           yFract="0.89702171"
                           z3="8.52291"
                           zFract="0.34853069"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.26287"
                           xFract="0.02941898"
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                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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="1.03164"
                           xFract="0.0654653"
                           y3="0.61691"
                           yFract="0.06877296"
                           z3="5.36065"
                           zFract="0.24874533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32762"
                           xFract="0.06655859"
                           y3="2.85317"
                           yFract="0.31807064"
                           z3="5.51677"
                           zFract="0.24863196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65298"
                           xFract="0.31819175"
                           y3="0.62887"
                           yFract="0.07010626"
                           z3="5.52256"
                           zFract="0.24879544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90663"
                           xFract="0.31509828"
                           y3="2.86684"
                           yFract="0.31959457"
                           z3="5.66835"
                           zFract="0.2483143"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2034"
                           xFract="0.13779762"
                           y3="1.35407"
                           yFract="0.15095137"
                           z3="7.50787"
                           zFract="0.34537361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46968"
                           xFract="0.13793635"
                           y3="3.55582"
                           yFract="0.39640188"
                           z3="7.70665"
                           zFract="0.34741498"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77909"
                           xFract="0.38980415"
                           y3="1.29953"
                           yFract="0.14487126"
                           z3="7.68751"
                           zFract="0.34650247"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08871"
                           xFract="0.39207434"
                           y3="3.53834"
                           yFract="0.39445321"
                           z3="7.89273"
                           zFract="0.34866052"/>
                     <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="3.59338"
                           xFract="0.06281986"
                           y3="5.12384"
                           yFract="0.57120434"
                           z3="5.67212"
                           zFract="0.24851202"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92722"
                           xFract="0.06679765"
                           y3="7.37406"
                           yFract="0.82205827"
                           z3="5.85277"
                           zFract="0.24942266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21282"
                           xFract="0.31740119"
                           y3="5.09909"
                           yFract="0.56844521"
                           z3="5.83089"
                           zFract="0.24848087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49011"
                           xFract="0.31551668"
                           y3="7.35644"
                           yFract="0.820094"
                           z3="6.00589"
                           zFract="0.24927639"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77771"
                           xFract="0.13858405"
                           y3="5.82108"
                           yFract="0.64893247"
                           z3="7.83016"
                           zFract="0.34568085"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.04684"
                           xFract="0.13878726"
                           y3="8.02663"
                           yFract="0.8948066"
                           z3="8.09382"
                           zFract="0.35076671"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35604"
                           xFract="0.38807478"
                           y3="5.81644"
                           yFract="0.6484152"
                           z3="7.96479"
                           zFract="0.34459655"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68236"
                           xFract="0.39227524"
                           y3="8.04956"
                           yFract="0.89736284"
                           z3="8.18832"
                           zFract="0.34757923"/>
                     <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="6.2317"
                           xFract="0.56687222"
                           y3="0.6395"
                           yFract="0.07129129"
                           z3="5.70411"
                           zFract="0.24989677"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51693"
                           xFract="0.56702855"
                           y3="2.87392"
                           yFract="0.32038385"
                           z3="5.87786"
                           zFract="0.25064874"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78489"
                           xFract="0.81540438"
                           y3="0.60836"
                           yFract="0.06781981"
                           z3="5.85302"
                           zFract="0.24960256"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08999"
                           xFract="0.81535903"
                           y3="2.8810"
                           yFract="0.32117312"
                           z3="6.00004"
                           zFract="0.24897305"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3713"
                           xFract="0.63948209"
                           y3="1.31568"
                           yFract="0.14667166"
                           z3="7.98405"
                           zFract="0.35297738"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65941"
                           xFract="0.63984351"
                           y3="3.55142"
                           yFract="0.39591137"
                           z3="8.11164"
                           zFract="0.35154241"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99194"
                           xFract="0.89341754"
                           y3="1.30465"
                           yFract="0.14544204"
                           z3="7.94936"
                           zFract="0.3437983"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22413"
                           xFract="0.88751441"
                           y3="3.55586"
                           yFract="0.39640634"
                           z3="8.14102"
                           zFract="0.34551972"/>
                     <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="8.81998"
                           xFract="0.56911345"
                           y3="5.10463"
                           yFract="0.56906281"
                           z3="6.04762"
                           zFract="0.25116735"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07063"
                           xFract="0.56545289"
                           y3="7.34759"
                           yFract="0.8191074"
                           z3="6.17672"
                           zFract="0.24989961"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37618"
                           xFract="0.81458194"
                           y3="5.1339"
                           yFract="0.57232582"
                           z3="6.20544"
                           zFract="0.25118367"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68201"
                           xFract="0.81849155"
                           y3="7.33659"
                           yFract="0.81788113"
                           z3="6.3347"
                           zFract="0.2498315"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.92036"
                           xFract="0.63602465"
                           y3="5.81516"
                           yFract="0.64827251"
                           z3="8.3357"
                           zFract="0.35468756"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26273"
                           xFract="0.64007066"
                           y3="8.0790"
                           yFract="0.9006448"
                           z3="8.27812"
                           zFract="0.3443184"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.48332"
                           xFract="0.88400632"
                           y3="5.81094"
                           yFract="0.64780207"
                           z3="8.47538"
                           zFract="0.35388502"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <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="1.03483"
                           xFract="0.06568925"
                           y3="0.61843"
                           yFract="0.06894241"
                           z3="5.35815"
                           zFract="0.24861572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32963"
                           xFract="0.06653687"
                           y3="2.85706"
                           yFract="0.3185043"
                           z3="5.51555"
                           zFract="0.24856214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6479"
                           xFract="0.31743581"
                           y3="0.63364"
                           yFract="0.07063802"
                           z3="5.52038"
                           zFract="0.24869935"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9036"
                           xFract="0.31434614"
                           y3="2.87511"
                           yFract="0.32051651"
                           z3="5.66797"
                           zFract="0.24829132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20192"
                           xFract="0.13803883"
                           y3="1.34715"
                           yFract="0.15017993"
                           z3="7.51658"
                           zFract="0.34580011"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48283"
                           xFract="0.13868494"
                           y3="3.56523"
                           yFract="0.3974509"
                           z3="7.71467"
                           zFract="0.34773946"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77524"
                           xFract="0.38944032"
                           y3="1.29938"
                           yFract="0.14485454"
                           z3="7.67121"
                           zFract="0.34574529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08038"
                           xFract="0.39076102"
                           y3="3.54749"
                           yFract="0.39547325"
                           z3="7.90777"
                           zFract="0.34937841"/>
                     <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="3.59224"
                           xFract="0.06249642"
                           y3="5.12768"
                           yFract="0.57163242"
                           z3="5.67461"
                           zFract="0.24862629"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9292"
                           xFract="0.0671201"
                           y3="7.3717"
                           yFract="0.82179518"
                           z3="5.85189"
                           zFract="0.2493794"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21242"
                           xFract="0.31679056"
                           y3="5.10939"
                           yFract="0.56959346"
                           z3="5.83048"
                           zFract="0.24844549"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49022"
                           xFract="0.31557007"
                           y3="7.35567"
                           yFract="0.82000816"
                           z3="6.00204"
                           zFract="0.24909583"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77578"
                           xFract="0.13887672"
                           y3="5.81245"
                           yFract="0.6479704"
                           z3="7.84123"
                           zFract="0.34622278"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.04993"
                           xFract="0.1389188"
                           y3="8.02964"
                           yFract="0.89514216"
                           z3="8.09641"
                           zFract="0.35087489"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3514"
                           xFract="0.3873797"
                           y3="5.82088"
                           yFract="0.64891017"
                           z3="7.96585"
                           zFract="0.3446525"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67193"
                           xFract="0.39122816"
                           y3="8.05026"
                           yFract="0.89744087"
                           z3="8.17487"
                           zFract="0.34697399"/>
                     <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="6.24021"
                           xFract="0.56751269"
                           y3="0.64278"
                           yFract="0.07165695"
                           z3="5.70128"
                           zFract="0.2497333"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51802"
                           xFract="0.56746099"
                           y3="2.86803"
                           yFract="0.31972723"
                           z3="5.87749"
                           zFract="0.25063798"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78034"
                           xFract="0.81469967"
                           y3="0.61313"
                           yFract="0.06835157"
                           z3="5.85339"
                           zFract="0.24962517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08918"
                           xFract="0.81520854"
                           y3="2.8823"
                           yFract="0.32131805"
                           z3="6.00358"
                           zFract="0.24914013"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37162"
                           xFract="0.63952469"
                           y3="1.31547"
                           yFract="0.14664825"
                           z3="7.99032"
                           zFract="0.35327244"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66958"
                           xFract="0.64052061"
                           y3="3.55693"
                           yFract="0.39652562"
                           z3="8.10919"
                           zFract="0.35138834"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98611"
                           xFract="0.89236642"
                           y3="1.31343"
                           yFract="0.14642083"
                           z3="7.95107"
                           zFract="0.34388108"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2193"
                           xFract="0.88684261"
                           y3="3.55955"
                           yFract="0.3968177"
                           z3="8.14553"
                           zFract="0.34574014"/>
                     <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="8.82584"
                           xFract="0.5696166"
                           y3="5.10577"
                           yFract="0.5691899"
                           z3="6.04547"
                           zFract="0.25104717"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06641"
                           xFract="0.56500165"
                           y3="7.34837"
                           yFract="0.81919436"
                           z3="6.17161"
                           zFract="0.24966955"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3671"
                           xFract="0.8136126"
                           y3="5.13555"
                           yFract="0.57250977"
                           z3="6.2014"
                           zFract="0.25101663"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68307"
                           xFract="0.81858735"
                           y3="7.33671"
                           yFract="0.8178945"
                           z3="6.33625"
                           zFract="0.24990133"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.91653"
                           xFract="0.63563055"
                           y3="5.81559"
                           yFract="0.64832045"
                           z3="8.32966"
                           zFract="0.35441311"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26284"
                           xFract="0.64010406"
                           y3="8.07859"
                           yFract="0.90059909"
                           z3="8.28415"
                           zFract="0.34460308"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 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 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.03587"
                           xFract="0.06570426"
                           y3="0.61997"
                           yFract="0.06911409"
                           z3="5.35914"
                           zFract="0.24865682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33187"
                           xFract="0.06660957"
                           y3="2.85965"
                           yFract="0.31879303"
                           z3="5.51706"
                           zFract="0.24862255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6490"
                           xFract="0.31753104"
                           y3="0.63384"
                           yFract="0.07066032"
                           z3="5.51793"
                           zFract="0.24858032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90582"
                           xFract="0.31437415"
                           y3="2.87847"
                           yFract="0.32089108"
                           z3="5.66756"
                           zFract="0.24825997"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20214"
                           xFract="0.13792904"
                           y3="1.34951"
                           yFract="0.15044302"
                           z3="7.51908"
                           zFract="0.34591341"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47967"
                           xFract="0.13853775"
                           y3="3.56238"
                           yFract="0.39713319"
                           z3="7.71561"
                           zFract="0.34779765"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77776"
                           xFract="0.38965227"
                           y3="1.29995"
                           yFract="0.14491808"
                           z3="7.67382"
                           zFract="0.34586013"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08405"
                           xFract="0.39125461"
                           y3="3.54499"
                           yFract="0.39519455"
                           z3="7.91304"
                           zFract="0.34962047"/>
                     <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="3.59202"
                           xFract="0.06244128"
                           y3="5.12829"
                           yFract="0.57170042"
                           z3="5.67817"
                           zFract="0.24879376"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92964"
                           xFract="0.06722705"
                           y3="7.37054"
                           yFract="0.82166586"
                           z3="5.85408"
                           zFract="0.24948332"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21145"
                           xFract="0.31677121"
                           y3="5.10805"
                           yFract="0.56944407"
                           z3="5.82999"
                           zFract="0.24842742"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49123"
                           xFract="0.31575044"
                           y3="7.35418"
                           yFract="0.81984206"
                           z3="6.00365"
                           zFract="0.24917131"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77669"
                           xFract="0.13876866"
                           y3="5.81598"
                           yFract="0.64836392"
                           z3="7.83938"
                           zFract="0.34612703"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05011"
                           xFract="0.13897563"
                           y3="8.02893"
                           yFract="0.89506301"
                           z3="8.09488"
                           zFract="0.35080341"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35075"
                           xFract="0.38732353"
                           y3="5.82076"
                           yFract="0.6488968"
                           z3="7.96713"
                           zFract="0.34471493"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67048"
                           xFract="0.39137231"
                           y3="8.04514"
                           yFract="0.89687009"
                           z3="8.17179"
                           zFract="0.34684151"/>
                     <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="6.24137"
                           xFract="0.56767924"
                           y3="0.6418"
                           yFract="0.0715477"
                           z3="5.70001"
                           zFract="0.24967171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51537"
                           xFract="0.56718872"
                           y3="2.86832"
                           yFract="0.31975956"
                           z3="5.87834"
                           zFract="0.25068522"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.77936"
                           xFract="0.81457439"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.85483"
                           zFract="0.24969497"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08908"
                           xFract="0.81512446"
                           y3="2.88364"
                           yFract="0.32146743"
                           z3="6.00243"
                           zFract="0.24908396"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37093"
                           xFract="0.63964013"
                           y3="1.31219"
                           yFract="0.1462826"
                           z3="7.99097"
                           zFract="0.35331055"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6697"
                           xFract="0.64046169"
                           y3="3.5582"
                           yFract="0.3966672"
                           z3="8.10885"
                           zFract="0.35136985"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98736"
                           xFract="0.89241395"
                           y3="1.31475"
                           yFract="0.14656798"
                           z3="7.95031"
                           zFract="0.34383944"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22302"
                           xFract="0.88716889"
                           y3="3.56015"
                           yFract="0.39688459"
                           z3="8.14915"
                           zFract="0.34589908"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.8253"
                           xFract="0.56959717"
                           y3="5.10518"
                           yFract="0.56912413"
                           z3="6.04351"
                           zFract="0.2509573"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06539"
                           xFract="0.56479199"
                           y3="7.35037"
                           yFract="0.81941732"
                           z3="6.17211"
                           zFract="0.24969273"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36874"
                           xFract="0.81372892"
                           y3="5.13631"
                           yFract="0.57259449"
                           z3="6.20143"
                           zFract="0.25101205"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68383"
                           xFract="0.81859307"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="6.34003"
                           zFract="0.25007532"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.91582"
                           xFract="0.63559801"
                           y3="5.81494"
                           yFract="0.64824798"
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                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 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"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03813"
                           xFract="0.06571782"
                           y3="0.62366"
                           yFract="0.06952545"
                           z3="5.36204"
                           zFract="0.24878087"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33554"
                           xFract="0.06670334"
                           y3="2.86435"
                           yFract="0.31931699"
                           z3="5.52161"
                           zFract="0.24881864"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65176"
                           xFract="0.31759181"
                           y3="0.63755"
                           yFract="0.07107391"
                           z3="5.51639"
                           zFract="0.24849355"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9106"
                           xFract="0.3145219"
                           y3="2.88413"
                           yFract="0.32152206"
                           z3="5.66998"
                           zFract="0.24835082"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20398"
                           xFract="0.13796419"
                           y3="1.35208"
                           yFract="0.15072952"
                           z3="7.5253"
                           zFract="0.34619708"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47767"
                           xFract="0.13853766"
                           y3="3.5589"
                           yFract="0.39674524"
                           z3="7.7205"
                           zFract="0.3480398"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77831"
                           xFract="0.38991978"
                           y3="1.29609"
                           yFract="0.14448777"
                           z3="7.66772"
                           zFract="0.34557737"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08964"
                           xFract="0.39181717"
                           y3="3.54459"
                           yFract="0.39514996"
                           z3="7.92604"
                           zFract="0.35021795"/>
                     <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="3.59069"
                           xFract="0.06218333"
                           y3="5.13062"
                           yFract="0.57196017"
                           z3="5.68458"
                           zFract="0.24909594"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93105"
                           xFract="0.06732337"
                           y3="7.37126"
                           yFract="0.82174613"
                           z3="5.85659"
                           zFract="0.2495964"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2107"
                           xFract="0.31688474"
                           y3="5.1047"
                           yFract="0.56907062"
                           z3="5.83157"
                           zFract="0.24850968"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49076"
                           xFract="0.31586494"
                           y3="7.3513"
                           yFract="0.81952099"
                           z3="6.00341"
                           zFract="0.24916616"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77898"
                           xFract="0.13892949"
                           y3="5.81707"
                           yFract="0.64848544"
                           z3="7.8393"
                           zFract="0.34611483"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.04975"
                           xFract="0.1388542"
                           y3="8.03049"
                           yFract="0.89523692"
                           z3="8.09331"
                           zFract="0.35072782"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.34902"
                           xFract="0.38729846"
                           y3="5.8182"
                           yFract="0.64861141"
                           z3="7.96899"
                           zFract="0.34481189"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66609"
                           xFract="0.39127892"
                           y3="8.03918"
                           yFract="0.89620568"
                           z3="8.16632"
                           zFract="0.34660622"/>
                     <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="6.24058"
                           xFract="0.56772616"
                           y3="0.63958"
                           yFract="0.07130021"
                           z3="5.69892"
                           zFract="0.24962631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51027"
                           xFract="0.56658023"
                           y3="2.8704"
                           yFract="0.31999144"
                           z3="5.88194"
                           zFract="0.2508662"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78048"
                           xFract="0.81458437"
                           y3="0.61545"
                           yFract="0.0686102"
                           z3="5.85845"
                           zFract="0.24985947"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0905"
                           xFract="0.81506903"
                           y3="2.88711"
                           yFract="0.32185426"
                           z3="6.0019"
                           zFract="0.24904908"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37396"
                           xFract="0.64029731"
                           y3="1.30563"
                           yFract="0.14555129"
                           z3="7.99576"
                           zFract="0.35353861"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67043"
                           xFract="0.64045118"
                           y3="3.55966"
                           yFract="0.39682996"
                           z3="8.10862"
                           zFract="0.35135446"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98672"
                           xFract="0.89219882"
                           y3="1.31751"
                           yFract="0.14687567"
                           z3="7.95221"
                           zFract="0.34392626"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22987"
                           xFract="0.88768166"
                           y3="3.56284"
                           yFract="0.39718447"
                           z3="8.15425"
                           zFract="0.34611529"/>
                     <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="8.82195"
                           xFract="0.5693322"
                           y3="5.10412"
                           yFract="0.56900596"
                           z3="6.03927"
                           zFract="0.25076882"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06584"
                           xFract="0.56458782"
                           y3="7.35483"
                           yFract="0.81991452"
                           z3="6.17065"
                           zFract="0.24961514"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37235"
                           xFract="0.81400514"
                           y3="5.13762"
                           yFract="0.57274053"
                           z3="6.2021"
                           zFract="0.25103103"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68515"
                           xFract="0.8185774"
                           y3="7.34051"
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                     <bond atomRefs2="a34 a35" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03902"
                           xFract="0.0656628"
                           y3="0.6262"
                           yFract="0.06980861"
                           z3="5.3652"
                           zFract="0.24892305"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33698"
                           xFract="0.06673425"
                           y3="2.8663"
                           yFract="0.31953437"
                           z3="5.52601"
                           zFract="0.24901869"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65524"
                           xFract="0.31772718"
                           y3="0.64117"
                           yFract="0.07147746"
                           z3="5.51815"
                           zFract="0.24856045"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91479"
                           xFract="0.31486418"
                           y3="2.88526"
                           yFract="0.32164803"
                           z3="5.6739"
                           zFract="0.24852167"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20654"
                           xFract="0.13810447"
                           y3="1.35401"
                           yFract="0.15094468"
                           z3="7.52826"
                           zFract="0.34632603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47614"
                           xFract="0.13856136"
                           y3="3.55581"
                           yFract="0.39640077"
                           z3="7.72396"
                           zFract="0.34821251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77652"
                           xFract="0.39007938"
                           y3="1.2901"
                           yFract="0.14382001"
                           z3="7.65976"
                           zFract="0.34521723"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09422"
                           xFract="0.39222214"
                           y3="3.54527"
                           yFract="0.39522577"
                           z3="7.93291"
                           zFract="0.35052752"/>
                     <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="3.58946"
                           xFract="0.06198558"
                           y3="5.13204"
                           yFract="0.57211847"
                           z3="5.68785"
                           zFract="0.2492513"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9319"
                           xFract="0.06723227"
                           y3="7.37438"
                           yFract="0.82209395"
                           z3="5.85722"
                           zFract="0.24961844"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21109"
                           xFract="0.31721064"
                           y3="5.09951"
                           yFract="0.56849204"
                           z3="5.83449"
                           zFract="0.2486549"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48872"
                           xFract="0.3157627"
                           y3="7.34959"
                           yFract="0.81933036"
                           z3="6.00181"
                           zFract="0.24909947"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78133"
                           xFract="0.13922773"
                           y3="5.81579"
                           yFract="0.64834274"
                           z3="7.83907"
                           zFract="0.34609934"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.04829"
                           xFract="0.13858146"
                           y3="8.03286"
                           yFract="0.89550112"
                           z3="8.09264"
                           zFract="0.35069649"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.34868"
                           xFract="0.38750715"
                           y3="5.81385"
                           yFract="0.64812647"
                           z3="7.96952"
                           zFract="0.34484513"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66459"
                           xFract="0.39120445"
                           y3="8.03791"
                           yFract="0.8960641"
                           z3="8.16628"
                           zFract="0.34661078"/>
                     <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="6.23589"
                           xFract="0.56740996"
                           y3="0.63711"
                           yFract="0.07102486"
                           z3="5.69984"
                           zFract="0.24968734"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50669"
                           xFract="0.56602149"
                           y3="2.87423"
                           yFract="0.32041841"
                           z3="5.88576"
                           zFract="0.25105025"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78442"
                           xFract="0.81493635"
                           y3="0.61597"
                           yFract="0.06866817"
                           z3="5.8613"
                           zFract="0.24998161"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09277"
                           xFract="0.81514574"
                           y3="2.88968"
                           yFract="0.32214077"
                           z3="6.00189"
                           zFract="0.24903776"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37896"
                           xFract="0.64102275"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="7.99989"
                           zFract="0.35372619"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66885"
                           xFract="0.64035898"
                           y3="3.55857"
                           yFract="0.39670845"
                           z3="8.10937"
                           zFract="0.3513962"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98555"
                           xFract="0.8920935"
                           y3="1.31737"
                           yFract="0.14686006"
                           z3="7.95541"
                           zFract="0.34408075"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23525"
                           xFract="0.88809343"
                           y3="3.56479"
                           yFract="0.39740185"
                           z3="8.15515"
                           zFract="0.34613894"/>
                     <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="8.81675"
                           xFract="0.56887842"
                           y3="5.10324"
                           yFract="0.56890786"
                           z3="6.0367"
                           zFract="0.25066412"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06885"
                           xFract="0.56470441"
                           y3="7.35797"
                           yFract="0.82026456"
                           z3="6.16919"
                           zFract="0.24953237"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37719"
                           xFract="0.814453"
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04054"
                           xFract="0.06577863"
                           y3="0.62676"
                           yFract="0.06987104"
                           z3="5.36597"
                           zFract="0.24895404"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33726"
                           xFract="0.06687793"
                           y3="2.8642"
                           yFract="0.31930026"
                           z3="5.52436"
                           zFract="0.24894359"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65235"
                           xFract="0.31748281"
                           y3="0.64054"
                           yFract="0.07140723"
                           z3="5.51777"
                           zFract="0.24855192"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91364"
                           xFract="0.31484408"
                           y3="2.88362"
                           yFract="0.3214652"
                           z3="5.67494"
                           zFract="0.24857677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20621"
                           xFract="0.13827027"
                           y3="1.35045"
                           yFract="0.15054781"
                           z3="7.53033"
                           zFract="0.34643053"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48139"
                           xFract="0.13900054"
                           y3="3.55704"
                           yFract="0.39653789"
                           z3="7.72628"
                           zFract="0.3483047"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77691"
                           xFract="0.39009931"
                           y3="1.29042"
                           yFract="0.14385568"
                           z3="7.66163"
                           zFract="0.34530374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08689"
                           xFract="0.39147916"
                           y3="3.54589"
                           yFract="0.39529489"
                           z3="7.93505"
                           zFract="0.35064854"/>
                     <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="3.59165"
                           xFract="0.06221893"
                           y3="5.13165"
                           yFract="0.57207499"
                           z3="5.68545"
                           zFract="0.24913247"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93195"
                           xFract="0.06720323"
                           y3="7.37499"
                           yFract="0.82216195"
                           z3="5.85608"
                           zFract="0.24956353"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.20956"
                           xFract="0.31704442"
                           y3="5.09984"
                           yFract="0.56852882"
                           z3="5.83458"
                           zFract="0.248663"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48892"
                           xFract="0.31571984"
                           y3="7.35071"
                           yFract="0.81945522"
                           z3="6.00202"
                           zFract="0.24910692"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7808"
                           xFract="0.13909876"
                           y3="5.81719"
                           yFract="0.64849881"
                           z3="7.83939"
                           zFract="0.34611362"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0496"
                           xFract="0.13869255"
                           y3="8.03314"
                           yFract="0.89553234"
                           z3="8.0946"
                           zFract="0.35078465"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35083"
                           xFract="0.38767833"
                           y3="5.81451"
                           yFract="0.64820005"
                           z3="7.96904"
                           zFract="0.34481519"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6644"
                           xFract="0.39117109"
                           y3="8.03818"
                           yFract="0.8960942"
                           z3="8.16878"
                           zFract="0.34672875"/>
                     <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="6.23883"
                           xFract="0.56766028"
                           y3="0.63772"
                           yFract="0.07109286"
                           z3="5.69931"
                           zFract="0.24965285"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50992"
                           xFract="0.56652807"
                           y3="2.87073"
                           yFract="0.32002823"
                           z3="5.88584"
                           zFract="0.25105055"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78406"
                           xFract="0.81480659"
                           y3="0.61768"
                           yFract="0.0688588"
                           z3="5.86036"
                           zFract="0.24993547"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0927"
                           xFract="0.81512565"
                           y3="2.88992"
                           yFract="0.32216752"
                           z3="6.00417"
                           zFract="0.24914506"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37953"
                           xFract="0.64107063"
                           y3="1.3014"
                           yFract="0.14507973"
                           z3="8.0009"
                           zFract="0.35377195"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67057"
                           xFract="0.6406724"
                           y3="3.55592"
                           yFract="0.39641303"
                           z3="8.11132"
                           zFract="0.3514876"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98815"
                           xFract="0.89230207"
                           y3="1.31814"
                           yFract="0.1469459"
                           z3="7.95583"
                           zFract="0.34409176"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23286"
                           xFract="0.88795292"
                           y3="3.56316"
                           yFract="0.39722014"
                           z3="8.15471"
                           zFract="0.34612781"/>
                     <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="8.81798"
                           xFract="0.56893401"
                           y3="5.10438"
                           yFract="0.56903494"
                           z3="6.03649"
                           zFract="0.25064877"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06809"
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                           y3="7.35534"
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
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                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.04287"
                           xFract="0.06591334"
                           y3="0.62839"
                           yFract="0.07005275"
                           z3="5.36766"
                           zFract="0.24902428"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33921"
                           xFract="0.06716805"
                           y3="2.86237"
                           yFract="0.31909626"
                           z3="5.52548"
                           zFract="0.24899383"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64919"
                           xFract="0.31730562"
                           y3="0.63823"
                           yFract="0.07114971"
                           z3="5.51741"
                           zFract="0.24854793"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91359"
                           xFract="0.31497252"
                           y3="2.88122"
                           yFract="0.32119765"
                           z3="5.67662"
                           zFract="0.24866013"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20759"
                           xFract="0.1385225"
                           y3="1.34831"
                           yFract="0.15030924"
                           z3="7.53563"
                           zFract="0.34668001"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48222"
                           xFract="0.13917462"
                           y3="3.55535"
                           yFract="0.39634948"
                           z3="7.7297"
                           zFract="0.34846637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77876"
                           xFract="0.39038198"
                           y3="1.28855"
                           yFract="0.14364722"
                           z3="7.66323"
                           zFract="0.34537697"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0829"
                           xFract="0.39121175"
                           y3="3.54376"
                           yFract="0.39505743"
                           z3="7.9408"
                           zFract="0.35093472"/>
                     <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="3.59438"
                           xFract="0.06250948"
                           y3="5.13117"
                           yFract="0.57202148"
                           z3="5.68387"
                           zFract="0.2490509"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93242"
                           xFract="0.06713261"
                           y3="7.37708"
                           yFract="0.82239494"
                           z3="5.85618"
                           zFract="0.24956339"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.20746"
                           xFract="0.3168703"
                           y3="5.09932"
                           yFract="0.56847085"
                           z3="5.83552"
                           zFract="0.24871425"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48909"
                           xFract="0.31569129"
                           y3="7.35152"
                           yFract="0.81954552"
                           z3="6.00346"
                           zFract="0.24917297"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78117"
                           xFract="0.13888797"
                           y3="5.82163"
                           yFract="0.64899378"
                           z3="7.83791"
                           zFract="0.34603536"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05131"
                           xFract="0.1389056"
                           y3="8.03228"
                           yFract="0.89543647"
                           z3="8.0963"
                           zFract="0.35086131"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35454"
                           xFract="0.38804973"
                           y3="5.81428"
                           yFract="0.64817441"
                           z3="7.96812"
                           zFract="0.34476149"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66638"
                           xFract="0.39157906"
                           y3="8.03428"
                           yFract="0.89565942"
                           z3="8.16924"
                           zFract="0.34675124"/>
                     <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="6.24326"
                           xFract="0.5681246"
                           y3="0.63707"
                           yFract="0.0710204"
                           z3="5.69975"
                           zFract="0.2496619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51352"
                           xFract="0.56711818"
                           y3="2.86637"
                           yFract="0.31954218"
                           z3="5.88911"
                           zFract="0.25120162"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78515"
                           xFract="0.8147487"
                           y3="0.62062"
                           yFract="0.06918655"
                           z3="5.86193"
                           zFract="0.25000144"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0934"
                           xFract="0.81510335"
                           y3="2.89154"
                           yFract="0.32234812"
                           z3="6.00725"
                           zFract="0.24928556"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38052"
                           xFract="0.64123962"
                           y3="1.30008"
                           yFract="0.14493258"
                           z3="8.00432"
                           zFract="0.35393255"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67229"
                           xFract="0.64108633"
                           y3="3.55146"
                           yFract="0.39591583"
                           z3="8.11576"
                           zFract="0.35169943"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99332"
                           xFract="0.89274796"
                           y3="1.31911"
                           yFract="0.14705404"
                           z3="7.9566"
                           zFract="0.34411153"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23628"
                           xFract="0.88840679"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="8.15875"
                           zFract="0.34631214"/>
                     <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"
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
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                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <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="1.0425"
                           xFract="0.065927"
                           y3="0.6275"
                           yFract="0.06995354"
                           z3="5.36618"
                           zFract="0.24895705"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33936"
                           xFract="0.06719699"
                           y3="2.86211"
                           yFract="0.31906727"
                           z3="5.52627"
                           zFract="0.24903108"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64985"
                           xFract="0.31754046"
                           y3="0.63515"
                           yFract="0.07080636"
                           z3="5.51865"
                           zFract="0.24860963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91353"
                           xFract="0.31507168"
                           y3="2.87933"
                           yFract="0.32098695"
                           z3="5.67509"
                           zFract="0.24859132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20973"
                           xFract="0.13878323"
                           y3="1.34734"
                           yFract="0.15020111"
                           z3="7.53737"
                           zFract="0.3467575"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48098"
                           xFract="0.13902144"
                           y3="3.55595"
                           yFract="0.39641637"
                           z3="7.72675"
                           zFract="0.34832986"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77917"
                           xFract="0.39045494"
                           y3="1.28795"
                           yFract="0.14358033"
                           z3="7.66309"
                           zFract="0.34537018"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08546"
                           xFract="0.39151696"
                           y3="3.54272"
                           yFract="0.3949415"
                           z3="7.93922"
                           zFract="0.35085457"/>
                     <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="3.59428"
                           xFract="0.06255756"
                           y3="5.13013"
                           yFract="0.57190555"
                           z3="5.68438"
                           zFract="0.24907697"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93295"
                           xFract="0.06717551"
                           y3="7.37723"
                           yFract="0.82241166"
                           z3="5.85659"
                           zFract="0.24958095"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.20863"
                           xFract="0.31693731"
                           y3="5.10015"
                           yFract="0.56856338"
                           z3="5.83497"
                           zFract="0.24868356"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48921"
                           xFract="0.31572788"
                           y3="7.35107"
                           yFract="0.81949535"
                           z3="6.00435"
                           zFract="0.24921534"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7813"
                           xFract="0.13909933"
                           y3="5.81805"
                           yFract="0.64859469"
                           z3="7.83819"
                           zFract="0.34605416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05285"
                           xFract="0.13918385"
                           y3="8.02995"
                           yFract="0.89517672"
                           z3="8.0958"
                           zFract="0.35083718"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35518"
                           xFract="0.38817379"
                           y3="5.81316"
                           yFract="0.64804955"
                           z3="7.96808"
                           zFract="0.34475963"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67027"
                           xFract="0.3920717"
                           y3="8.03218"
                           yFract="0.89542532"
                           z3="8.16823"
                           zFract="0.3466959"/>
                     <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="6.2442"
                           xFract="0.56819825"
                           y3="0.63738"
                           yFract="0.07105496"
                           z3="5.7002"
                           zFract="0.24967989"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51346"
                           xFract="0.56708239"
                           y3="2.86691"
                           yFract="0.31960237"
                           z3="5.89006"
                           zFract="0.25124568"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78619"
                           xFract="0.81488032"
                           y3="0.62006"
                           yFract="0.06912413"
                           z3="5.86385"
                           zFract="0.2500899"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09417"
                           xFract="0.81517723"
                           y3="2.89155"
                           yFract="0.32234923"
                           z3="6.00727"
                           zFract="0.24928426"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38012"
                           xFract="0.64117708"
                           y3="1.30051"
                           yFract="0.14498051"
                           z3="8.00507"
                           zFract="0.35396835"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67304"
                           xFract="0.64116549"
                           y3="3.55134"
                           yFract="0.39590245"
                           z3="8.11789"
                           zFract="0.3517979"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99292"
                           xFract="0.89278037"
                           y3="1.31783"
                           yFract="0.14691134"
                           z3="7.95813"
                           zFract="0.34418696"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23853"
                           xFract="0.8886315"
                           y3="3.56081"
                           yFract="0.39695816"
                           z3="8.16016"
                           zFract="0.34637234"/>
                     <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"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
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                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.04211"
                           xFract="0.06593928"
                           y3="0.6266"
                           yFract="0.0698532"
                           z3="5.36562"
                           zFract="0.24893327"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33914"
                           xFract="0.06726068"
                           y3="2.86058"
                           yFract="0.31889671"
                           z3="5.52652"
                           zFract="0.24904605"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65086"
                           xFract="0.3177697"
                           y3="0.63278"
                           yFract="0.07054215"
                           z3="5.51975"
                           zFract="0.24866254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91376"
                           xFract="0.31518665"
                           y3="2.87766"
                           yFract="0.32080078"
                           z3="5.67322"
                           zFract="0.24850528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21191"
                           xFract="0.139145"
                           y3="1.34462"
                           yFract="0.14989788"
                           z3="7.53929"
                           zFract="0.34684628"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4828"
                           xFract="0.13911907"
                           y3="3.55736"
                           yFract="0.39657356"
                           z3="7.72341"
                           zFract="0.34816477"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77989"
                           xFract="0.39053009"
                           y3="1.28785"
                           yFract="0.14356918"
                           z3="7.66321"
                           zFract="0.34537393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08689"
                           xFract="0.39168795"
                           y3="3.54213"
                           yFract="0.39487572"
                           z3="7.93722"
                           zFract="0.35075713"/>
                     <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="3.59475"
                           xFract="0.06266963"
                           y3="5.12893"
                           yFract="0.57177177"
                           z3="5.6844"
                           zFract="0.24907856"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9336"
                           xFract="0.06730109"
                           y3="7.3761"
                           yFract="0.82228569"
                           z3="5.85727"
                           zFract="0.24961302"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21008"
                           xFract="0.31705026"
                           y3="5.10064"
                           yFract="0.56861801"
                           z3="5.83393"
                           zFract="0.24862952"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48938"
                           xFract="0.31581095"
                           y3="7.34987"
                           yFract="0.81936158"
                           z3="6.0046"
                           zFract="0.24922864"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78163"
                           xFract="0.13929949"
                           y3="5.81502"
                           yFract="0.6482569"
                           z3="7.83955"
                           zFract="0.3461224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05456"
                           xFract="0.13950352"
                           y3="8.02717"
                           yFract="0.8948668"
                           z3="8.09557"
                           zFract="0.35082605"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35573"
                           xFract="0.38832746"
                           y3="5.81135"
                           yFract="0.64784777"
                           z3="7.96822"
                           zFract="0.34476767"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67395"
                           xFract="0.39250461"
                           y3="8.03079"
                           yFract="0.89527036"
                           z3="8.16914"
                           zFract="0.34673051"/>
                     <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="6.2450"
                           xFract="0.56825059"
                           y3="0.63783"
                           yFract="0.07110512"
                           z3="5.70005"
                           zFract="0.24966975"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51325"
                           xFract="0.56699934"
                           y3="2.86804"
                           yFract="0.31972835"
                           z3="5.8902"
                           zFract="0.251251"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78687"
                           xFract="0.81498659"
                           y3="0.61933"
                           yFract="0.06904275"
                           z3="5.86519"
                           zFract="0.25015234"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09531"
                           xFract="0.81534574"
                           y3="2.8905"
                           yFract="0.32223218"
                           z3="6.00785"
                           zFract="0.24931008"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37985"
                           xFract="0.64111988"
                           y3="1.30107"
                           yFract="0.14504294"
                           z3="8.00618"
                           zFract="0.35402053"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67481"
                           xFract="0.6413427"
                           y3="3.55123"
                           yFract="0.39589019"
                           z3="8.11989"
                           zFract="0.35188727"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99325"
                           xFract="0.89292444"
                           y3="1.31581"
                           yFract="0.14668615"
                           z3="7.95852"
                           zFract="0.34420777"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23984"
                           xFract="0.88877313"
                           y3="3.56054"
                           yFract="0.39692806"
                           z3="8.1606"
                           zFract="0.34638976"/>
                     <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"
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                           yFract="0.99343384"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0418"
                           xFract="0.06595041"
                           y3="0.62586"
                           yFract="0.06977071"
                           z3="5.36559"
                           zFract="0.24893399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33881"
                           xFract="0.06733207"
                           y3="2.85872"
                           yFract="0.31868936"
                           z3="5.52651"
                           zFract="0.24904964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65181"
                           xFract="0.31795482"
                           y3="0.6311"
                           yFract="0.07035486"
                           z3="5.52057"
                           zFract="0.24870127"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91408"
                           xFract="0.31529033"
                           y3="2.87635"
                           yFract="0.32065474"
                           z3="5.67153"
                           zFract="0.24842686"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21374"
                           xFract="0.1394896"
                           y3="1.3416"
                           yFract="0.14956122"
                           z3="7.5410"
                           zFract="0.34692667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48567"
                           xFract="0.1393132"
                           y3="3.55886"
                           yFract="0.39674078"
                           z3="7.72053"
                           zFract="0.3480182"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78065"
                           xFract="0.39059744"
                           y3="1.28796"
                           yFract="0.14358144"
                           z3="7.66346"
                           zFract="0.34538334"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08752"
                           xFract="0.39176773"
                           y3="3.54179"
                           yFract="0.39483782"
                           z3="7.93545"
                           zFract="0.35067243"/>
                     <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="3.59542"
                           xFract="0.06279437"
                           y3="5.12785"
                           yFract="0.57165137"
                           z3="5.68417"
                           zFract="0.24906758"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9342"
                           xFract="0.06744128"
                           y3="7.37462"
                           yFract="0.8221207"
                           z3="5.85796"
                           zFract="0.24964629"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21139"
                           xFract="0.31716245"
                           y3="5.1009"
                           yFract="0.56864699"
                           z3="5.83287"
                           zFract="0.24857533"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48954"
                           xFract="0.31589916"
                           y3="7.34856"
                           yFract="0.81921554"
                           z3="6.00455"
                           zFract="0.24922801"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78198"
                           xFract="0.13945383"
                           y3="5.81285"
                           yFract="0.64801499"
                           z3="7.84112"
                           zFract="0.34619904"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05608"
                           xFract="0.13978984"
                           y3="8.02466"
                           yFract="0.89458699"
                           z3="8.09553"
                           zFract="0.35082397"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35619"
                           xFract="0.38847133"
                           y3="5.80956"
                           yFract="0.64764822"
                           z3="7.96839"
                           zFract="0.34477734"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67691"
                           xFract="0.39283905"
                           y3="8.02992"
                           yFract="0.89517337"
                           z3="8.17074"
                           zFract="0.34679886"/>
                     <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="6.24566"
                           xFract="0.56828996"
                           y3="0.63827"
                           yFract="0.07115417"
                           z3="5.69967"
                           zFract="0.2496492"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51306"
                           xFract="0.56691823"
                           y3="2.86917"
                           yFract="0.31985432"
                           z3="5.88999"
                           zFract="0.25123976"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78728"
                           xFract="0.81506232"
                           y3="0.61868"
                           yFract="0.06897028"
                           z3="5.86604"
                           zFract="0.25019232"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09642"
                           xFract="0.81552689"
                           y3="2.88917"
                           yFract="0.32208391"
                           z3="6.0086"
                           zFract="0.24934446"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37968"
                           xFract="0.64107568"
                           y3="1.30157"
                           yFract="0.14509868"
                           z3="8.00729"
                           zFract="0.35407252"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67674"
                           xFract="0.64153703"
                           y3="3.55109"
                           yFract="0.39587458"
                           z3="8.12154"
                           zFract="0.35195974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99393"
                           xFract="0.89310068"
                           y3="1.31382"
                           yFract="0.14646431"
                           z3="7.95832"
                           zFract="0.3441997"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24053"
                           xFract="0.88885704"
                           y3="3.56023"
                           yFract="0.39689351"
                           z3="8.16059"
                           zFract="0.34638782"/>
                     <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"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
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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="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04211"
                           xFract="0.06603091"
                           y3="0.62495"
                           yFract="0.06966926"
                           z3="5.3662"
                           zFract="0.24896338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33888"
                           xFract="0.06746434"
                           y3="2.85646"
                           yFract="0.31843741"
                           z3="5.52655"
                           zFract="0.2490551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65229"
                           xFract="0.31805009"
                           y3="0.63022"
                           yFract="0.07025676"
                           z3="5.52091"
                           zFract="0.24871738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9145"
                           xFract="0.31537646"
                           y3="2.87553"
                           yFract="0.32056333"
                           z3="5.6704"
                           zFract="0.24837374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21484"
                           xFract="0.13970422"
                           y3="1.33965"
                           yFract="0.14934383"
                           z3="7.54214"
                           zFract="0.3469805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48847"
                           xFract="0.1395722"
                           y3="3.55907"
                           yFract="0.39676419"
                           z3="7.71834"
                           zFract="0.34790651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78184"
                           xFract="0.39069693"
                           y3="1.28824"
                           yFract="0.14361266"
                           z3="7.66346"
                           zFract="0.34537944"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08808"
                           xFract="0.39187684"
                           y3="3.5408"
                           yFract="0.39472745"
                           z3="7.93419"
                           zFract="0.35061305"/>
                     <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="3.59656"
                           xFract="0.06295844"
                           y3="5.12688"
                           yFract="0.57154324"
                           z3="5.6834"
                           zFract="0.24902961"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93469"
                           xFract="0.06758638"
                           y3="7.37286"
                           yFract="0.8219245"
                           z3="5.8585"
                           zFract="0.24967328"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21202"
                           xFract="0.31722613"
                           y3="5.10085"
                           yFract="0.56864142"
                           z3="5.83212"
                           zFract="0.24853823"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49038"
                           xFract="0.31604589"
                           y3="7.34738"
                           yFract="0.81908399"
                           z3="6.00466"
                           zFract="0.24923274"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78284"
                           xFract="0.13958971"
                           y3="5.8119"
                           yFract="0.64790909"
                           z3="7.84233"
                           zFract="0.34625519"/>
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                           id="a30"
                           x3="6.05743"
                           xFract="0.14004195"
                           y3="8.02247"
                           yFract="0.89434285"
                           z3="8.09546"
                           zFract="0.35082043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35719"
                           xFract="0.38865796"
                           y3="5.80794"
                           yFract="0.64746763"
                           z3="7.96865"
                           zFract="0.34478942"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67924"
                           xFract="0.39312703"
                           y3="8.02879"
                           yFract="0.8950474"
                           z3="8.17159"
                           zFract="0.34683411"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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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="6.24645"
                           xFract="0.56838354"
                           y3="0.63796"
                           yFract="0.07111961"
                           z3="5.69979"
                           zFract="0.24965309"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5135"
                           xFract="0.56694077"
                           y3="2.86953"
                           yFract="0.31989445"
                           z3="5.88967"
                           zFract="0.2512228"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78695"
                           xFract="0.8150593"
                           y3="0.61816"
                           yFract="0.06891231"
                           z3="5.86608"
                           zFract="0.25019602"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09678"
                           xFract="0.8156411"
                           y3="2.88774"
                           yFract="0.3219245"
                           z3="6.00934"
                           zFract="0.2493807"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38007"
                           xFract="0.64110172"
                           y3="1.30178"
                           yFract="0.14512209"
                           z3="8.00839"
                           zFract="0.35412291"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67857"
                           xFract="0.64175891"
                           y3="3.55028"
                           yFract="0.39578428"
                           z3="8.12262"
                           zFract="0.35200673"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99521"
                           xFract="0.89332381"
                           y3="1.31203"
                           yFract="0.14626476"
                           z3="7.95779"
                           zFract="0.34417401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24157"
                           xFract="0.88901477"
                           y3="3.5592"
                           yFract="0.39677868"
                           z3="8.16064"
                           zFract="0.34638889"/>
                     <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"
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
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                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04278"
                           xFract="0.06615287"
                           y3="0.62392"
                           yFract="0.06955444"
                           z3="5.36719"
                           zFract="0.24900984"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33917"
                           xFract="0.06763564"
                           y3="2.85388"
                           yFract="0.31814979"
                           z3="5.52661"
                           zFract="0.2490614"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65253"
                           xFract="0.31809939"
                           y3="0.62975"
                           yFract="0.07020436"
                           z3="5.52098"
                           zFract="0.24872077"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9150"
                           xFract="0.315457"
                           y3="2.87495"
                           yFract="0.32049867"
                           z3="5.66955"
                           zFract="0.24833319"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21558"
                           xFract="0.13985349"
                           y3="1.33825"
                           yFract="0.14918776"
                           z3="7.54299"
                           zFract="0.34702078"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49136"
                           xFract="0.13988044"
                           y3="3.55855"
                           yFract="0.39670622"
                           z3="7.71646"
                           zFract="0.3478104"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78334"
                           xFract="0.39082138"
                           y3="1.28861"
                           yFract="0.1436539"
                           z3="7.6633"
                           zFract="0.34536695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08863"
                           xFract="0.39200719"
                           y3="3.53941"
                           yFract="0.3945725"
                           z3="7.93318"
                           zFract="0.35056617"/>
                     <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="3.59802"
                           xFract="0.06315343"
                           y3="5.12591"
                           yFract="0.5714351"
                           z3="5.6823"
                           zFract="0.24897515"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93514"
                           xFract="0.06773983"
                           y3="7.37088"
                           yFract="0.82170377"
                           z3="5.85897"
                           zFract="0.24969745"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2123"
                           xFract="0.31726541"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.83152"
                           zFract="0.2485095"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49163"
                           xFract="0.31623113"
                           y3="7.34622"
                           yFract="0.81895468"
                           z3="6.00488"
                           zFract="0.24924145"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7840"
                           xFract="0.1397185"
                           y3="5.8116"
                           yFract="0.64787564"
                           z3="7.84338"
                           zFract="0.34630185"/>
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                           id="a30"
                           x3="6.05873"
                           xFract="0.14028478"
                           y3="8.02036"
                           yFract="0.89410763"
                           z3="8.09538"
                           zFract="0.35081643"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35852"
                           xFract="0.38887481"
                           y3="5.80635"
                           yFract="0.64729037"
                           z3="7.96896"
                           zFract="0.34480286"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6813"
                           xFract="0.39339946"
                           y3="8.02747"
                           yFract="0.89490025"
                           z3="8.17203"
                           zFract="0.34685111"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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="6.24733"
                           xFract="0.56851025"
                           y3="0.63721"
                           yFract="0.071036"
                           z3="5.70018"
                           zFract="0.2496702"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5143"
                           xFract="0.56702088"
                           y3="2.86948"
                           yFract="0.31988888"
                           z3="5.88928"
                           zFract="0.25120219"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78619"
                           xFract="0.81501193"
                           y3="0.61769"
                           yFract="0.06885992"
                           z3="5.86564"
                           zFract="0.25017826"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09674"
                           xFract="0.8157222"
                           y3="2.88621"
                           yFract="0.32175393"
                           z3="6.0101"
                           zFract="0.2494192"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38079"
                           xFract="0.64116743"
                           y3="1.30185"
                           yFract="0.1451299"
                           z3="8.00951"
                           zFract="0.35417352"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6804"
                           xFract="0.64200466"
                           y3="3.54904"
                           yFract="0.39564605"
                           z3="8.12341"
                           zFract="0.35204077"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9969"
                           xFract="0.89358436"
                           y3="1.31028"
                           yFract="0.14606967"
                           z3="7.95705"
                           zFract="0.34413716"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24284"
                           xFract="0.88921916"
                           y3="3.55773"
                           yFract="0.39661481"
                           z3="8.16074"
                           zFract="0.3463924"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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.57">
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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="1.04497"
                           xFract="0.06652283"
                           y3="0.62107"
                           yFract="0.06923672"
                           z3="5.36783"
                           zFract="0.24903846"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34126"
                           xFract="0.06788876"
                           y3="2.85296"
                           yFract="0.31804723"
                           z3="5.52651"
                           zFract="0.24905219"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65247"
                           xFract="0.31806138"
                           y3="0.63033"
                           yFract="0.07026902"
                           z3="5.5200"
                           zFract="0.24867377"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91659"
                           xFract="0.31559404"
                           y3="2.87525"
                           yFract="0.32053212"
                           z3="5.67074"
                           zFract="0.2483842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21523"
                           xFract="0.13968361"
                           y3="1.3407"
                           yFract="0.14946088"
                           z3="7.54273"
                           zFract="0.34700544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49263"
                           xFract="0.14029752"
                           y3="3.55325"
                           yFract="0.39611538"
                           z3="7.7169"
                           zFract="0.34783633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78485"
                           xFract="0.39101065"
                           y3="1.28783"
                           yFract="0.14356695"
                           z3="7.66028"
                           zFract="0.3452215"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09203"
                           xFract="0.39255853"
                           y3="3.5354"
                           yFract="0.39412546"
                           z3="7.93397"
                           zFract="0.3506003"/>
                     <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="3.59902"
                           xFract="0.06327342"
                           y3="5.12549"
                           yFract="0.57138828"
                           z3="5.68104"
                           zFract="0.24891356"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93562"
                           xFract="0.0678301"
                           y3="7.37009"
                           yFract="0.8216157"
                           z3="5.85785"
                           zFract="0.24964457"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21136"
                           xFract="0.31726728"
                           y3="5.09896"
                           yFract="0.56843072"
                           z3="5.83347"
                           zFract="0.24860694"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49475"
                           xFract="0.31654606"
                           y3="7.34598"
                           yFract="0.81892792"
                           z3="6.00558"
                           zFract="0.24926585"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78713"
                           xFract="0.14018433"
                           y3="5.80866"
                           yFract="0.64754789"
                           z3="7.84354"
                           zFract="0.34630527"/>
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                           id="a30"
                           x3="6.05977"
                           xFract="0.14039142"
                           y3="8.02025"
                           yFract="0.89409536"
                           z3="8.09513"
                           zFract="0.35080182"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3617"
                           xFract="0.38927605"
                           y3="5.80466"
                           yFract="0.64710197"
                           z3="7.97062"
                           zFract="0.34487477"/>
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                           id="a32"
                           x3="8.68213"
                           xFract="0.3936324"
                           y3="8.02472"
                           yFract="0.89459368"
                           z3="8.16668"
                           zFract="0.34660106"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           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"/>
                     <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"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24751"
                           xFract="0.56864371"
                           y3="0.63512"
                           yFract="0.07080301"
                           z3="5.70048"
                           zFract="0.24968731"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51725"
                           xFract="0.56747485"
                           y3="2.86644"
                           yFract="0.31954998"
                           z3="5.88913"
                           zFract="0.25119168"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78516"
                           xFract="0.81495846"
                           y3="0.61686"
                           yFract="0.06876739"
                           z3="5.86349"
                           zFract="0.25008124"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09464"
                           xFract="0.81556751"
                           y3="2.88534"
                           yFract="0.32165695"
                           z3="6.00905"
                           zFract="0.24937721"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38526"
                           xFract="0.64169781"
                           y3="1.30008"
                           yFract="0.14493258"
                           z3="8.01038"
                           zFract="0.3542046"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68063"
                           xFract="0.6422518"
                           y3="3.54499"
                           yFract="0.39519455"
                           z3="8.12206"
                           zFract="0.35198322"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99853"
                           xFract="0.89381133"
                           y3="1.30903"
                           yFract="0.14593032"
                           z3="7.95776"
                           zFract="0.34416802"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24602"
                           xFract="0.88972314"
                           y3="3.55419"
                           yFract="0.39622017"
                           z3="8.16082"
                           zFract="0.34639291"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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.59">
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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="1.04615"
                           xFract="0.06676961"
                           y3="0.61868"
                           yFract="0.06897028"
                           z3="5.36792"
                           zFract="0.24904329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3427"
                           xFract="0.06799019"
                           y3="2.85364"
                           yFract="0.31812304"
                           z3="5.5243"
                           zFract="0.2489427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65325"
                           xFract="0.31804793"
                           y3="0.63193"
                           yFract="0.07044739"
                           z3="5.51741"
                           zFract="0.24854673"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92057"
                           xFract="0.31593934"
                           y3="2.87596"
                           yFract="0.32061127"
                           z3="5.67178"
                           zFract="0.24842057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21638"
                           xFract="0.13989473"
                           y3="1.3389"
                           yFract="0.14926022"
                           z3="7.54457"
                           zFract="0.34709188"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49721"
                           xFract="0.1409918"
                           y3="3.54872"
                           yFract="0.39561037"
                           z3="7.72006"
                           zFract="0.34797967"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78676"
                           xFract="0.39137576"
                           y3="1.28458"
                           yFract="0.14320464"
                           z3="7.65996"
                           zFract="0.34520633"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09598"
                           xFract="0.39317359"
                           y3="3.5312"
                           yFract="0.39365725"
                           z3="7.93752"
                           zFract="0.3507633"/>
                     <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="3.5985"
                           xFract="0.06318039"
                           y3="5.12626"
                           yFract="0.57147412"
                           z3="5.68172"
                           zFract="0.24894584"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9368"
                           xFract="0.06798525"
                           y3="7.36935"
                           yFract="0.8215332"
                           z3="5.85725"
                           zFract="0.24961412"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21259"
                           xFract="0.31754111"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="5.83658"
                           zFract="0.24875469"/>
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                           id="a28"
                           x3="7.49568"
                           xFract="0.31677311"
                           y3="7.34351"
                           yFract="0.81865257"
                           z3="6.00439"
                           zFract="0.24921118"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79087"
                           xFract="0.14076798"
                           y3="5.80466"
                           yFract="0.64710197"
                           z3="7.84504"
                           zFract="0.34637189"/>
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                           id="a30"
                           x3="6.06077"
                           xFract="0.14052918"
                           y3="8.01951"
                           yFract="0.89401287"
                           z3="8.09535"
                           zFract="0.35081055"/>
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                           id="a31"
                           x3="7.36482"
                           xFract="0.38966816"
                           y3="5.80303"
                           yFract="0.64692026"
                           z3="7.97153"
                           zFract="0.3449114"/>
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                           id="a32"
                           x3="8.6809"
                           xFract="0.39355959"
                           y3="8.02389"
                           yFract="0.89450115"
                           z3="8.16176"
                           zFract="0.34637402"/>
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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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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24677"
                           xFract="0.56859606"
                           y3="0.63469"
                           yFract="0.07075507"
                           z3="5.69758"
                           zFract="0.24955343"/>
                     <atom elementType="Cu"
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                           x3="7.51972"
                           xFract="0.56788965"
                           y3="2.86327"
                           yFract="0.31919659"
                           z3="5.88812"
                           zFract="0.25114223"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78852"
                           xFract="0.815356"
                           y3="0.61555"
                           yFract="0.06862135"
                           z3="5.86203"
                           zFract="0.2500049"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09502"
                           xFract="0.81568365"
                           y3="2.88391"
                           yFract="0.32149753"
                           z3="6.00794"
                           zFract="0.24932616"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39129"
                           xFract="0.64254725"
                           y3="1.29528"
                           yFract="0.14439747"
                           z3="8.01077"
                           zFract="0.35421361"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68343"
                           xFract="0.64275791"
                           y3="3.54075"
                           yFract="0.39472188"
                           z3="8.1200"
                           zFract="0.35188509"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00094"
                           xFract="0.89419034"
                           y3="1.3064"
                           yFract="0.14563713"
                           z3="7.95726"
                           zFract="0.34414189"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24674"
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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.61">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <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="1.04616"
                           xFract="0.06672393"
                           y3="0.61952"
                           yFract="0.06906393"
                           z3="5.36763"
                           zFract="0.24902818"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34267"
                           xFract="0.06799784"
                           y3="2.85345"
                           yFract="0.31810186"
                           z3="5.52495"
                           zFract="0.24897375"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65339"
                           xFract="0.31806535"
                           y3="0.63186"
                           yFract="0.07043959"
                           z3="5.51796"
                           zFract="0.24857238"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9201"
                           xFract="0.31589779"
                           y3="2.87589"
                           yFract="0.32060346"
                           z3="5.67164"
                           zFract="0.24841544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21724"
                           xFract="0.14000951"
                           y3="1.33833"
                           yFract="0.14919668"
                           z3="7.54379"
                           zFract="0.34705358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49635"
                           xFract="0.14087035"
                           y3="3.54941"
                           yFract="0.39568729"
                           z3="7.71967"
                           zFract="0.34796261"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7868"
                           xFract="0.39144015"
                           y3="1.28349"
                           yFract="0.14308313"
                           z3="7.6601"
                           zFract="0.34521464"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09657"
                           xFract="0.39319897"
                           y3="3.53177"
                           yFract="0.39372079"
                           z3="7.93775"
                           zFract="0.35077149"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.59866"
                           xFract="0.06320086"
                           y3="5.12617"
                           yFract="0.57146409"
                           z3="5.68265"
                           zFract="0.24898937"/>
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                           id="a26"
                           x3="4.93685"
                           xFract="0.06802618"
                           y3="7.3687"
                           yFract="0.82146074"
                           z3="5.85809"
                           zFract="0.24965466"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21317"
                           xFract="0.31759995"
                           y3="5.09612"
                           yFract="0.56811412"
                           z3="5.83591"
                           zFract="0.24872151"/>
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                           id="a28"
                           x3="7.49432"
                           xFract="0.31665387"
                           y3="7.34329"
                           yFract="0.81862804"
                           z3="6.00393"
                           zFract="0.24919379"/>
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                           id="a29"
                           x3="4.7906"
                           xFract="0.14069856"
                           y3="5.80544"
                           yFract="0.64718893"
                           z3="7.84432"
                           zFract="0.34633742"/>
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                           xFract="0.14055803"
                           y3="8.01859"
                           yFract="0.89391031"
                           z3="8.09495"
                           zFract="0.35079389"/>
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                           id="a31"
                           x3="7.36503"
                           xFract="0.38970012"
                           y3="5.80282"
                           yFract="0.64689685"
                           z3="7.97166"
                           zFract="0.34491727"/>
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                           x3="8.68153"
                           xFract="0.39361327"
                           y3="8.02402"
                           yFract="0.89451564"
                           z3="8.16189"
                           zFract="0.34637811"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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="6.24718"
                           xFract="0.56867623"
                           y3="0.63396"
                           yFract="0.07067369"
                           z3="5.69889"
                           zFract="0.24961523"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51891"
                           xFract="0.56776692"
                           y3="2.86407"
                           yFract="0.31928577"
                           z3="5.88844"
                           zFract="0.25115832"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78886"
                           xFract="0.81541552"
                           y3="0.61507"
                           yFract="0.06856784"
                           z3="5.86287"
                           zFract="0.25004432"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09631"
                           xFract="0.81581002"
                           y3="2.88388"
                           yFract="0.32149419"
                           z3="6.0082"
                           zFract="0.24933475"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39073"
                           xFract="0.64254698"
                           y3="1.29431"
                           yFract="0.14428934"
                           z3="8.00958"
                           zFract="0.35416074"/>
                     <atom elementType="Cu"
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                           x3="8.68383"
                           xFract="0.64271772"
                           y3="3.54217"
                           yFract="0.39488018"
                           z3="8.12053"
                           zFract="0.35190655"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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.63">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04697"
                           xFract="0.06676947"
                           y3="0.62011"
                           yFract="0.0691297"
                           z3="5.36714"
                           zFract="0.24900176"/>
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                           id="a10"
                           x3="2.34385"
                           xFract="0.06811635"
                           y3="2.85337"
                           yFract="0.31809294"
                           z3="5.5257"
                           zFract="0.24900584"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65406"
                           xFract="0.31812622"
                           y3="0.63193"
                           yFract="0.07044739"
                           z3="5.5177"
                           zFract="0.24855807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92057"
                           xFract="0.31595322"
                           y3="2.87571"
                           yFract="0.3205834"
                           z3="5.67234"
                           zFract="0.24844739"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2193"
                           xFract="0.14027472"
                           y3="1.33714"
                           yFract="0.14906402"
                           z3="7.54236"
                           zFract="0.3469822"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49652"
                           xFract="0.14094398"
                           y3="3.54838"
                           yFract="0.39557247"
                           z3="7.71978"
                           zFract="0.34796903"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78802"
                           xFract="0.39171524"
                           y3="1.28066"
                           yFract="0.14276764"
                           z3="7.6598"
                           zFract="0.3452017"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09961"
                           xFract="0.39354891"
                           y3="3.53076"
                           yFract="0.3936082"
                           z3="7.93985"
                           zFract="0.35086342"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
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                           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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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.59935"
                           xFract="0.06329643"
                           y3="5.12565"
                           yFract="0.57140612"
                           z3="5.68416"
                           zFract="0.24905945"/>
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                           id="a26"
                           x3="4.93722"
                           xFract="0.06815635"
                           y3="7.3670"
                           yFract="0.82127123"
                           z3="5.8587"
                           zFract="0.2496852"/>
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                           id="a27"
                           x3="6.21484"
                           xFract="0.31783691"
                           y3="5.09476"
                           yFract="0.56796251"
                           z3="5.83559"
                           zFract="0.24870387"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49301"
                           xFract="0.31661498"
                           y3="7.34171"
                           yFract="0.8184519"
                           z3="6.0028"
                           zFract="0.24914693"/>
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                           id="a29"
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                           xFract="0.14097282"
                           y3="5.80353"
                           yFract="0.646976"
                           z3="7.84396"
                           zFract="0.34631861"/>
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                           x3="6.06133"
                           xFract="0.14076934"
                           y3="8.01616"
                           yFract="0.89363941"
                           z3="8.09397"
                           zFract="0.35074946"/>
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                           id="a31"
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                           xFract="0.38995275"
                           y3="5.80217"
                           yFract="0.64682439"
                           z3="7.97127"
                           zFract="0.34489351"/>
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                           xFract="0.39389138"
                           y3="8.02218"
                           yFract="0.89431052"
                           z3="8.15875"
                           zFract="0.34622789"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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="6.24865"
                           xFract="0.56890773"
                           y3="0.63235"
                           yFract="0.07049421"
                           z3="5.70007"
                           zFract="0.24966932"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5189"
                           xFract="0.56779705"
                           y3="2.86351"
                           yFract="0.31922334"
                           z3="5.88882"
                           zFract="0.2511772"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79046"
                           xFract="0.81565737"
                           y3="0.6135"
                           yFract="0.06839282"
                           z3="5.86387"
                           zFract="0.25008948"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09867"
                           xFract="0.81610256"
                           y3="2.88272"
                           yFract="0.32136487"
                           z3="6.00839"
                           zFract="0.24933883"/>
                     <atom elementType="Cu"
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                           x3="7.39244"
                           xFract="0.64291886"
                           y3="1.29059"
                           yFract="0.14387463"
                           z3="8.00659"
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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.65">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.04755"
                           xFract="0.06684108"
                           y3="0.61983"
                           yFract="0.06909849"
                           z3="5.3670"
                           zFract="0.24899395"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34493"
                           xFract="0.06821631"
                           y3="2.85345"
                           yFract="0.31810186"
                           z3="5.52606"
                           zFract="0.24901957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6546"
                           xFract="0.3182334"
                           y3="0.63094"
                           yFract="0.07033703"
                           z3="5.51723"
                           zFract="0.248536"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92058"
                           xFract="0.31600805"
                           y3="2.87474"
                           yFract="0.32047526"
                           z3="5.67316"
                           zFract="0.24848764"/>
                     <atom elementType="Cu"
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                           x3="2.22004"
                           xFract="0.14044121"
                           y3="1.33543"
                           yFract="0.14887339"
                           z3="7.54242"
                           zFract="0.34698575"/>
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                           id="a14"
                           x3="3.49711"
                           xFract="0.14105154"
                           y3="3.54747"
                           yFract="0.39547102"
                           z3="7.71958"
                           zFract="0.34795942"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78882"
                           xFract="0.39181034"
                           y3="1.28034"
                           yFract="0.14273197"
                           z3="7.65985"
                           zFract="0.34520228"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10111"
                           xFract="0.39375611"
                           y3="3.52964"
                           yFract="0.39348334"
                           z3="7.94101"
                           zFract="0.35091565"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0634635"
                           y3="5.12433"
                           yFract="0.57125896"
                           z3="5.68348"
                           zFract="0.24902679"/>
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                           id="a26"
                           x3="4.93731"
                           xFract="0.06821003"
                           y3="7.36619"
                           yFract="0.82118093"
                           z3="5.85808"
                           zFract="0.24965706"/>
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                           x3="6.21536"
                           xFract="0.31792549"
                           y3="5.09407"
                           yFract="0.56788559"
                           z3="5.83466"
                           zFract="0.24865967"/>
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                           id="a28"
                           x3="7.49358"
                           xFract="0.3166884"
                           y3="7.34138"
                           yFract="0.81841511"
                           z3="6.00226"
                           zFract="0.24912037"/>
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                           x3="4.79384"
                           xFract="0.14123499"
                           y3="5.80142"
                           yFract="0.64674078"
                           z3="7.84454"
                           zFract="0.34634515"/>
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                           x3="6.06317"
                           xFract="0.14100107"
                           y3="8.01519"
                           yFract="0.89353128"
                           z3="8.0935"
                           zFract="0.35072361"/>
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                           x3="7.36909"
                           xFract="0.39015478"
                           y3="5.8017"
                           yFract="0.64677199"
                           z3="7.97068"
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                           xFract="0.39412103"
                           y3="8.02029"
                           yFract="0.89409982"
                           z3="8.15813"
                           zFract="0.34619809"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.25039"
                           xFract="0.5691198"
                           y3="0.63156"
                           yFract="0.07040614"
                           z3="5.69993"
                           zFract="0.24965901"/>
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                           id="a42"
                           x3="7.51963"
                           xFract="0.56791982"
                           y3="2.86257"
                           yFract="0.31911855"
                           z3="5.88924"
                           zFract="0.25119646"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7905"
                           xFract="0.81570011"
                           y3="0.6128"
                           yFract="0.06831478"
                           z3="5.8641"
                           zFract="0.25010138"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09926"
                           xFract="0.81621401"
                           y3="2.88174"
                           yFract="0.32125562"
                           z3="6.00908"
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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.67">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04811"
                           xFract="0.06693631"
                           y3="0.61909"
                           yFract="0.06901599"
                           z3="5.36678"
                           zFract="0.2489832"/>
                     <atom elementType="Cu"
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                           x3="2.34571"
                           xFract="0.06830003"
                           y3="2.8533"
                           yFract="0.31808513"
                           z3="5.52615"
                           zFract="0.24902181"/>
                     <atom elementType="Cu"
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                           x3="3.65531"
                           xFract="0.31836978"
                           y3="0.62972"
                           yFract="0.07020102"
                           z3="5.51681"
                           zFract="0.24851619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92102"
                           xFract="0.31612777"
                           y3="2.87335"
                           yFract="0.3203203"
                           z3="5.6738"
                           zFract="0.24851887"/>
                     <atom elementType="Cu"
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                           x3="2.22079"
                           xFract="0.14063199"
                           y3="1.3333"
                           yFract="0.14863593"
                           z3="7.54307"
                           zFract="0.34701779"/>
                     <atom elementType="Cu"
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                           x3="3.49825"
                           xFract="0.14123116"
                           y3="3.54622"
                           yFract="0.39533167"
                           z3="7.71957"
                           zFract="0.34795774"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78969"
                           xFract="0.39191443"
                           y3="1.27998"
                           yFract="0.14269183"
                           z3="7.65996"
                           zFract="0.34520556"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10235"
                           xFract="0.39395316"
                           y3="3.52825"
                           yFract="0.39332838"
                           z3="7.94206"
                           zFract="0.35096391"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
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                           xFract="0.06363708"
                           y3="5.12291"
                           yFract="0.57110066"
                           z3="5.68242"
                           zFract="0.24897636"/>
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                           id="a26"
                           x3="4.93764"
                           xFract="0.06828247"
                           y3="7.36546"
                           yFract="0.82109955"
                           z3="5.85752"
                           zFract="0.24963092"/>
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                           x3="6.21577"
                           xFract="0.31800177"
                           y3="5.09341"
                           yFract="0.56781201"
                           z3="5.83391"
                           zFract="0.24862423"/>
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                           x3="7.49439"
                           xFract="0.31677447"
                           y3="7.34124"
                           yFract="0.81839951"
                           z3="6.00173"
                           zFract="0.24909328"/>
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                           x3="4.79545"
                           xFract="0.14147281"
                           y3="5.79994"
                           yFract="0.64657579"
                           z3="7.84523"
                           zFract="0.34637551"/>
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                           xFract="0.14121233"
                           y3="8.01431"
                           yFract="0.89343317"
                           z3="8.09279"
                           zFract="0.35068676"/>
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                           x3="7.37072"
                           xFract="0.39035732"
                           y3="5.80089"
                           yFract="0.64668169"
                           z3="7.96989"
                           zFract="0.34482062"/>
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                           xFract="0.39433303"
                           y3="8.01877"
                           yFract="0.89393037"
                           z3="8.15829"
                           zFract="0.34620436"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.25161"
                           xFract="0.56928715"
                           y3="0.63067"
                           yFract="0.07030693"
                           z3="5.69949"
                           zFract="0.24963623"/>
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                           x3="7.52061"
                           xFract="0.56805564"
                           y3="2.86183"
                           yFract="0.31903606"
                           z3="5.88954"
                           zFract="0.25120902"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79059"
                           xFract="0.81574379"
                           y3="0.61217"
                           yFract="0.06824455"
                           z3="5.86395"
                           zFract="0.2500951"/>
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                           zFract="0.35206753"/>
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                           z3="3.80624"
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                           z3="4.1228"
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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.69">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           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="1.04913"
                           xFract="0.06710709"
                           y3="0.61779"
                           yFract="0.06887107"
                           z3="5.36595"
                           zFract="0.24894329"/>
                     <atom elementType="Cu"
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                           x3="2.34603"
                           xFract="0.06841593"
                           y3="2.85177"
                           yFract="0.31791457"
                           z3="5.52638"
                           zFract="0.24903429"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65652"
                           xFract="0.31856837"
                           y3="0.62825"
                           yFract="0.07003715"
                           z3="5.5169"
                           zFract="0.2485194"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92288"
                           xFract="0.31643529"
                           y3="2.87105"
                           yFract="0.3200639"
                           z3="5.67398"
                           zFract="0.24852583"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22253"
                           xFract="0.14092402"
                           y3="1.33107"
                           yFract="0.14838733"
                           z3="7.54384"
                           zFract="0.3470528"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50039"
                           xFract="0.14157074"
                           y3="3.54383"
                           yFract="0.39506524"
                           z3="7.71973"
                           zFract="0.3479631"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79135"
                           xFract="0.39218707"
                           y3="1.27796"
                           yFract="0.14246665"
                           z3="7.65986"
                           zFract="0.34519943"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10364"
                           xFract="0.39418447"
                           y3="3.52633"
                           yFract="0.39311434"
                           z3="7.94328"
                           zFract="0.35102091"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06387443"
                           y3="5.12116"
                           yFract="0.57090557"
                           z3="5.68194"
                           zFract="0.24895246"/>
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                           id="a26"
                           x3="4.93873"
                           xFract="0.06845947"
                           y3="7.36417"
                           yFract="0.82095574"
                           z3="5.85758"
                           zFract="0.24963276"/>
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                           x3="6.21659"
                           xFract="0.31813768"
                           y3="5.09239"
                           yFract="0.5676983"
                           z3="5.83387"
                           zFract="0.24862168"/>
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                           id="a28"
                           x3="7.49532"
                           xFract="0.31689658"
                           y3="7.34066"
                           yFract="0.81833485"
                           z3="6.00125"
                           zFract="0.24906893"/>
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                           xFract="0.14174375"
                           y3="5.79896"
                           yFract="0.64646654"
                           z3="7.84577"
                           zFract="0.34639615"/>
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                           x3="6.06598"
                           xFract="0.14142874"
                           y3="8.01238"
                           yFract="0.89321802"
                           z3="8.0909"
                           zFract="0.35059761"/>
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                           x3="7.37228"
                           xFract="0.39059974"
                           y3="5.79924"
                           yFract="0.64649775"
                           z3="7.96786"
                           zFract="0.34472316"/>
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                           x3="8.68882"
                           xFract="0.39470168"
                           y3="8.01711"
                           yFract="0.89374532"
                           z3="8.15834"
                           zFract="0.34620124"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.25189"
                           xFract="0.56942361"
                           y3="0.6287"
                           yFract="0.07008731"
                           z3="5.69946"
                           zFract="0.2496373"/>
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                           id="a42"
                           x3="7.52185"
                           xFract="0.56818273"
                           y3="2.8617"
                           yFract="0.31902156"
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                     <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"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.04966"
                           xFract="0.06718276"
                           y3="0.61735"
                           yFract="0.06882202"
                           z3="5.36542"
                           zFract="0.24891751"/>
                     <atom elementType="Cu"
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                           xFract="0.06846753"
                           y3="2.85051"
                           yFract="0.31777411"
                           z3="5.52661"
                           zFract="0.24904778"/>
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                           x3="3.6569"
                           xFract="0.31861843"
                           y3="0.62801"
                           yFract="0.07001039"
                           z3="5.51732"
                           zFract="0.2485385"/>
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                           xFract="0.31658948"
                           y3="2.87031"
                           yFract="0.31998141"
                           z3="5.67363"
                           zFract="0.24850719"/>
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                           xFract="0.14102879"
                           y3="1.33075"
                           yFract="0.14835166"
                           z3="7.54405"
                           zFract="0.34706063"/>
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                           xFract="0.14170843"
                           y3="3.54283"
                           yFract="0.39495376"
                           z3="7.71987"
                           zFract="0.34796892"/>
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                           xFract="0.39234479"
                           y3="1.27646"
                           yFract="0.14229943"
                           z3="7.65982"
                           zFract="0.34519783"/>
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                           xFract="0.3942266"
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                           yFract="0.39306083"
                           z3="7.94356"
                           zFract="0.35103445"/>
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                           xFract="0.16843382"
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           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="3.60329"
                           xFract="0.06395328"
                           y3="5.12068"
                           yFract="0.57085206"
                           z3="5.68259"
                           zFract="0.24898235"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93935"
                           xFract="0.06855327"
                           y3="7.36356"
                           yFract="0.82088774"
                           z3="5.8580"
                           zFract="0.24965179"/>
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                           id="a27"
                           x3="6.21696"
                           xFract="0.31819954"
                           y3="5.09192"
                           yFract="0.5676459"
                           z3="5.83437"
                           zFract="0.24864498"/>
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                           id="a28"
                           x3="7.49553"
                           xFract="0.31694353"
                           y3="7.34018"
                           yFract="0.81828134"
                           z3="6.00126"
                           zFract="0.2490696"/>
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                           xFract="0.14181564"
                           y3="5.79871"
                           yFract="0.64643867"
                           z3="7.84577"
                           zFract="0.34639483"/>
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                           xFract="0.14147458"
                           y3="8.01145"
                           yFract="0.89311434"
                           z3="8.09005"
                           zFract="0.35055925"/>
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                           id="a31"
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                           xFract="0.3906664"
                           y3="5.79844"
                           yFract="0.64640857"
                           z3="7.96698"
                           zFract="0.34468234"/>
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                           id="a32"
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                           xFract="0.39484774"
                           y3="8.01676"
                           yFract="0.8937063"
                           z3="8.15821"
                           zFract="0.34619191"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.56943427"
                           y3="0.62769"
                           yFract="0.06997472"
                           z3="5.69983"
                           zFract="0.24965779"/>
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                           xFract="0.56818456"
                           y3="2.86205"
                           yFract="0.31906058"
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                           zFract="0.25119595"/>
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                           xFract="0.81597644"
                           y3="0.6104"
                           yFract="0.06804723"
                           z3="5.86277"
                           zFract="0.25003841"/>
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                           xFract="0.81634667"
                           y3="2.8805"
                           yFract="0.32111738"
                           z3="6.01072"
                           zFract="0.24944879"/>
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                           xFract="0.64333649"
                           y3="1.28763"
                           yFract="0.14354465"
                           z3="8.00253"
                           zFract="0.35382699"/>
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                           y3="3.53601"
                           yFract="0.39419347"
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                           yFract="0.14472077"
                           z3="7.95611"
                           zFract="0.34408639"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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.71">
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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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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05001"
                           xFract="0.06722936"
                           y3="0.61712"
                           yFract="0.06879638"
                           z3="5.36533"
                           zFract="0.24891264"/>
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                           x3="2.34608"
                           xFract="0.06855904"
                           y3="2.84928"
                           yFract="0.31763699"
                           z3="5.5267"
                           zFract="0.24905339"/>
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                           x3="3.65701"
                           xFract="0.31863129"
                           y3="0.62797"
                           yFract="0.07000593"
                           z3="5.51765"
                           zFract="0.24855381"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92479"
                           xFract="0.31667156"
                           y3="2.87012"
                           yFract="0.31996022"
                           z3="5.67311"
                           zFract="0.24848086"/>
                     <atom elementType="Cu"
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                           x3="2.22412"
                           xFract="0.14114325"
                           y3="1.32989"
                           yFract="0.14825579"
                           z3="7.54488"
                           zFract="0.34709921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50204"
                           xFract="0.14183186"
                           y3="3.5420"
                           yFract="0.39486123"
                           z3="7.72011"
                           zFract="0.34797932"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79285"
                           xFract="0.39247422"
                           y3="1.2754"
                           yFract="0.14218126"
                           z3="7.66023"
                           zFract="0.34521682"/>
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                           id="a16"
                           x3="6.10396"
                           xFract="0.39427149"
                           y3="3.52532"
                           yFract="0.39300175"
                           z3="7.94372"
                           zFract="0.35104242"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06402177"
                           y3="5.12023"
                           yFract="0.5708019"
                           z3="5.68357"
                           zFract="0.24902801"/>
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                           xFract="0.06862606"
                           y3="7.36305"
                           yFract="0.82083088"
                           z3="5.85802"
                           zFract="0.24965226"/>
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                           x3="6.21709"
                           xFract="0.31823599"
                           y3="5.09149"
                           yFract="0.56759797"
                           z3="5.83461"
                           zFract="0.24865663"/>
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                           x3="7.49608"
                           xFract="0.31702669"
                           y3="7.33964"
                           yFract="0.81822114"
                           z3="6.00143"
                           zFract="0.24907693"/>
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                           x3="4.79847"
                           xFract="0.14188968"
                           y3="5.79769"
                           yFract="0.64632496"
                           z3="7.84591"
                           zFract="0.34640262"/>
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                           xFract="0.1415629"
                           y3="8.0112"
                           yFract="0.89308647"
                           z3="8.09035"
                           zFract="0.35057159"/>
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                           xFract="0.39073637"
                           y3="5.79765"
                           yFract="0.6463205"
                           z3="7.96708"
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                           x3="8.69042"
                           xFract="0.39489077"
                           y3="8.01649"
                           yFract="0.8936762"
                           z3="8.15872"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           z3="5.69969"
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                           yFract="0.31904275"
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               <molecule id="calculation.position.72">
                  <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="1.05073"
                           xFract="0.06732395"
                           y3="0.61667"
                           yFract="0.06874621"
                           z3="5.36516"
                           zFract="0.2489033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34657"
                           xFract="0.06874301"
                           y3="2.84682"
                           yFract="0.31736275"
                           z3="5.52687"
                           zFract="0.2490641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65725"
                           xFract="0.31865949"
                           y3="0.62788"
                           yFract="0.0699959"
                           z3="5.51832"
                           zFract="0.24858486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92628"
                           xFract="0.31683725"
                           y3="2.86973"
                           yFract="0.31991675"
                           z3="5.67206"
                           zFract="0.2484277"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22548"
                           xFract="0.14136967"
                           y3="1.32818"
                           yFract="0.14806516"
                           z3="7.54654"
                           zFract="0.34717641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50364"
                           xFract="0.1420787"
                           y3="3.54034"
                           yFract="0.39467617"
                           z3="7.72058"
                           zFract="0.34799963"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79431"
                           xFract="0.39273308"
                           y3="1.27328"
                           yFract="0.14194492"
                           z3="7.66105"
                           zFract="0.34525481"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10429"
                           xFract="0.3943617"
                           y3="3.52427"
                           yFract="0.39288469"
                           z3="7.94403"
                           zFract="0.35105784"/>
                     <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="3.60463"
                           xFract="0.06415833"
                           y3="5.11932"
                           yFract="0.57070045"
                           z3="5.68552"
                           zFract="0.24911891"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94073"
                           xFract="0.06877108"
                           y3="7.36204"
                           yFract="0.82071829"
                           z3="5.85806"
                           zFract="0.24965318"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21734"
                           xFract="0.31830847"
                           y3="5.09062"
                           yFract="0.56750098"
                           z3="5.8351"
                           zFract="0.24868047"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49718"
                           xFract="0.31719188"
                           y3="7.33858"
                           yFract="0.81810297"
                           z3="6.00178"
                           zFract="0.24909203"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79882"
                           xFract="0.14203679"
                           y3="5.79565"
                           yFract="0.64609754"
                           z3="7.84618"
                           zFract="0.34641775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06823"
                           xFract="0.14174064"
                           y3="8.01068"
                           yFract="0.8930285"
                           z3="8.09094"
                           zFract="0.35059584"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3733"
                           xFract="0.39087382"
                           y3="5.79608"
                           yFract="0.64614548"
                           z3="7.96728"
                           zFract="0.34469815"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6910"
                           xFract="0.39497682"
                           y3="8.01595"
                           yFract="0.893616"
                           z3="8.15973"
                           zFract="0.34626242"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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"/>
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                           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="6.25139"
                           xFract="0.56948912"
                           y3="0.62665"
                           yFract="0.06985878"
                           z3="5.69941"
                           zFract="0.24963981"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52209"
                           xFract="0.5682137"
                           y3="2.86156"
                           yFract="0.31900596"
                           z3="5.88873"
                           zFract="0.25116701"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79244"
                           xFract="0.81607089"
                           y3="0.6095"
                           yFract="0.0679469"
                           z3="5.86182"
                           zFract="0.24999379"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10079"
                           xFract="0.81644632"
                           y3="2.88022"
                           yFract="0.32108617"
                           z3="6.00996"
                           zFract="0.24941092"/>
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                           id="a45"
                           x3="7.39656"
                           xFract="0.64367362"
                           y3="1.28417"
                           yFract="0.14315893"
                           z3="8.00418"
                           zFract="0.35390624"/>
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                           id="a46"
                           x3="8.69324"
                           xFract="0.64423207"
                           y3="3.53128"
                           yFract="0.39366617"
                           z3="8.12515"
                           zFract="0.35211542"/>
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                           id="a47"
                           x3="10.00717"
                           xFract="0.89540951"
                           y3="1.29529"
                           yFract="0.14439859"
                           z3="7.95566"
                           zFract="0.34406702"/>
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                           xFract="0.89150979"
                           y3="3.54052"
                           yFract="0.39469624"
                           z3="8.16384"
                           zFract="0.34652745"/>
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                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
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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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                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           id="a53"
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                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
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                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           xFract="0.57063582"
                           y3="5.09182"
                           yFract="0.56763476"
                           z3="6.03322"
                           zFract="0.25048558"/>
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                           xFract="0.56651998"
                           y3="7.34505"
                           yFract="0.81882425"
                           z3="6.15926"
                           zFract="0.24905298"/>
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                           xFract="0.81673795"
                           y3="5.11988"
                           yFract="0.57076288"
                           z3="6.19521"
                           zFract="0.25068363"/>
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                           xFract="0.82004002"
                           y3="7.33506"
                           yFract="0.81771056"
                           z3="6.33938"
                           zFract="0.25001103"/>
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                           y3="5.78084"
                           yFract="0.64444653"
                           z3="8.25969"
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                           xFract="0.64222111"
                           y3="8.05998"
                           yFract="0.89852445"
                           z3="8.28972"
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                           xFract="0.88856065"
                           y3="5.79483"
                           yFract="0.64600613"
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                           xFract="0.89261895"
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                           zFract="0.34875767"/>
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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="a60 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H 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.73">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05092"
                           xFract="0.06737175"
                           y3="0.61614"
                           yFract="0.06868713"
                           z3="5.3657"
                           zFract="0.24892909"/>
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                           x3="2.34748"
                           xFract="0.06886262"
                           y3="2.84625"
                           yFract="0.3172992"
                           z3="5.52724"
                           zFract="0.24907987"/>
                     <atom elementType="Cu"
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                           x3="3.65761"
                           xFract="0.31872483"
                           y3="0.62733"
                           yFract="0.06993458"
                           z3="5.51869"
                           zFract="0.24860219"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92614"
                           xFract="0.31683593"
                           y3="2.86951"
                           yFract="0.31989222"
                           z3="5.6722"
                           zFract="0.24843507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22614"
                           xFract="0.14149511"
                           y3="1.32707"
                           yFract="0.14794142"
                           z3="7.54766"
                           zFract="0.34722917"/>
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                           id="a14"
                           x3="3.50434"
                           xFract="0.14221467"
                           y3="3.53911"
                           yFract="0.39453905"
                           z3="7.72074"
                           zFract="0.34800721"/>
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                           id="a15"
                           x3="4.79472"
                           xFract="0.39281214"
                           y3="1.27257"
                           yFract="0.14186577"
                           z3="7.66013"
                           zFract="0.34521144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10521"
                           xFract="0.39450561"
                           y3="3.52328"
                           yFract="0.39277433"
                           z3="7.94395"
                           zFract="0.35105307"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.60481"
                           xFract="0.06421905"
                           y3="5.11854"
                           yFract="0.5706135"
                           z3="5.68574"
                           zFract="0.24913006"/>
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                           xFract="0.06882932"
                           y3="7.36167"
                           yFract="0.82067704"
                           z3="5.85803"
                           zFract="0.24965125"/>
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                           x3="6.21746"
                           xFract="0.31833784"
                           y3="5.0903"
                           yFract="0.56746531"
                           z3="5.83481"
                           zFract="0.24866698"/>
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                           xFract="0.3173152"
                           y3="7.3381"
                           yFract="0.81804946"
                           z3="6.00233"
                           zFract="0.24911588"/>
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                           x3="4.7992"
                           xFract="0.14211295"
                           y3="5.79494"
                           yFract="0.64601839"
                           z3="7.84573"
                           zFract="0.34639662"/>
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                           xFract="0.14190303"
                           y3="8.01021"
                           yFract="0.89297611"
                           z3="8.09184"
                           zFract="0.35063499"/>
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                           x3="7.37388"
                           xFract="0.39096432"
                           y3="5.79546"
                           yFract="0.64607636"
                           z3="7.96729"
                           zFract="0.34469798"/>
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                           x3="8.69105"
                           xFract="0.39505829"
                           y3="8.01457"
                           yFract="0.89346216"
                           z3="8.16054"
                           zFract="0.34630277"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
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                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <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="1.05098"
                           xFract="0.06738699"
                           y3="0.61597"
                           yFract="0.06866817"
                           z3="5.36587"
                           zFract="0.24893722"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34777"
                           xFract="0.06890065"
                           y3="2.84607"
                           yFract="0.31727914"
                           z3="5.52736"
                           zFract="0.24908499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65772"
                           xFract="0.31874546"
                           y3="0.62715"
                           yFract="0.06991452"
                           z3="5.51881"
                           zFract="0.24860783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9261"
                           xFract="0.31683595"
                           y3="2.86944"
                           yFract="0.31988442"
                           z3="5.67225"
                           zFract="0.24843766"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22635"
                           xFract="0.1415354"
                           y3="1.32671"
                           yFract="0.14790128"
                           z3="7.54802"
                           zFract="0.34724614"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50456"
                           xFract="0.14225759"
                           y3="3.53872"
                           yFract="0.39449558"
                           z3="7.72079"
                           zFract="0.34800958"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79485"
                           xFract="0.39283692"
                           y3="1.27235"
                           yFract="0.14184124"
                           z3="7.65984"
                           zFract="0.34519776"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1055"
                           xFract="0.39455141"
                           y3="3.52296"
                           yFract="0.39273866"
                           z3="7.94392"
                           zFract="0.35105135"/>
                     <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="3.60487"
                           xFract="0.06423873"
                           y3="5.11829"
                           yFract="0.57058563"
                           z3="5.68581"
                           zFract="0.24913361"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94125"
                           xFract="0.06884855"
                           y3="7.36155"
                           yFract="0.82066366"
                           z3="5.85802"
                           zFract="0.24965061"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21749"
                           xFract="0.31834629"
                           y3="5.0902"
                           yFract="0.56745416"
                           z3="5.83472"
                           zFract="0.24866282"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49851"
                           xFract="0.31735543"
                           y3="7.33795"
                           yFract="0.81803274"
                           z3="6.0025"
                           zFract="0.24912319"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79932"
                           xFract="0.14213733"
                           y3="5.79471"
                           yFract="0.64599275"
                           z3="7.84558"
                           zFract="0.34638958"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07009"
                           xFract="0.14195486"
                           y3="8.01006"
                           yFract="0.89295939"
                           z3="8.09213"
                           zFract="0.35064761"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37407"
                           xFract="0.39099379"
                           y3="5.79526"
                           yFract="0.64605406"
                           z3="7.96729"
                           zFract="0.34469777"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69106"
                           xFract="0.39508369"
                           y3="8.01413"
                           yFract="0.89341311"
                           z3="8.1608"
                           zFract="0.34631574"/>
                     <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="6.25219"
                           xFract="0.56959533"
                           y3="0.62613"
                           yFract="0.06980081"
                           z3="5.69974"
                           zFract="0.24965393"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52225"
                           xFract="0.56830691"
                           y3="2.86016"
                           yFract="0.31884989"
                           z3="5.88893"
                           zFract="0.25117831"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79235"
                           xFract="0.81606774"
                           y3="0.6094"
                           yFract="0.06793575"
                           z3="5.86175"
                           zFract="0.24999092"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10146"
                           xFract="0.81656328"
                           y3="2.87928"
                           yFract="0.32098138"
                           z3="6.01035"
                           zFract="0.24942894"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39744"
                           xFract="0.64384809"
                           y3="1.28256"
                           yFract="0.14297945"
                           z3="8.00461"
                           zFract="0.35392666"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69392"
                           xFract="0.64439109"
                           y3="3.5296"
                           yFract="0.39347888"
                           z3="8.12391"
                           zFract="0.3520578"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00875"
                           xFract="0.89562666"
                           y3="1.29413"
                           yFract="0.14426927"
                           z3="7.95432"
                           zFract="0.34400122"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25814"
                           xFract="0.89170657"
                           y3="3.53957"
                           yFract="0.39459033"
                           z3="8.16512"
                           zFract="0.34658509"/>
                     <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="8.82897"
                           xFract="0.57071603"
                           y3="5.09142"
                           yFract="0.56759016"
                           z3="6.03263"
                           zFract="0.2504567"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08025"
                           xFract="0.56655161"
                           y3="7.34455"
                           yFract="0.81876851"
                           z3="6.16005"
                           zFract="0.24909094"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39141"
                           xFract="0.81693264"
                           y3="5.11808"
                           yFract="0.57056221"
                           z3="6.19533"
                           zFract="0.25068946"/>
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                           id="a60"
                           x3="12.69777"
                           xFract="0.82010772"
                           y3="7.33492"
                           yFract="0.81769496"
                           z3="6.34005"
                           zFract="0.25004107"/>
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                           x3="9.94251"
                           xFract="0.64019154"
                           y3="5.77868"
                           yFract="0.64420573"
                           z3="8.25801"
                           zFract="0.35102152"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27442"
                           xFract="0.64239292"
                           y3="8.05753"
                           yFract="0.89825133"
                           z3="8.29209"
                           zFract="0.34497921"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52098"
                           xFract="0.88854187"
                           y3="5.79482"
                           yFract="0.64600501"
                           z3="8.45975"
                           zFract="0.35306632"/>
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                           x3="13.84436"
                           xFract="0.89276023"
                           y3="8.0225"
                           yFract="0.89434619"
                           z3="8.52828"
                           zFract="0.34875838"/>
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                           xFract="0.03171564"
                           y3="6.87039"
                           yFract="0.76590927"
                           z3="9.99158"
                           zFract="0.44728918"/>
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                           xFract="0.23119322"
                           y3="8.76751"
                           yFract="0.97739971"
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                           xFract="0.48991885"
                           y3="4.88492"
                           yFract="0.5445696"
                           z3="10.1260"
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                           xFract="0.66911883"
                           y3="6.9177"
                           yFract="0.77118338"
                           z3="10.36337"
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                           y3="1.49015"
                           yFract="0.16612153"
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                           y3="3.58156"
                           yFract="0.39927137"
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                           yFract="0.20419966"
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                           xFract="0.22149337"
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                  <formula concise="HBr7Cu64">
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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"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="0.06745262"
                           y3="0.61538"
                           yFract="0.0686024"
                           z3="5.36612"
                           zFract="0.24894901"/>
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                           x3="2.34824"
                           xFract="0.06892276"
                           y3="2.84649"
                           yFract="0.31732596"
                           z3="5.52781"
                           zFract="0.24910415"/>
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                           x3="3.65799"
                           xFract="0.31881487"
                           y3="0.62637"
                           yFract="0.06982756"
                           z3="5.51874"
                           zFract="0.24860505"/>
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                           x3="4.92551"
                           xFract="0.31679003"
                           y3="2.86924"
                           yFract="0.31986212"
                           z3="5.67288"
                           zFract="0.2484694"/>
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                           x3="2.22641"
                           xFract="0.14153787"
                           y3="1.32677"
                           yFract="0.14790797"
                           z3="7.5481"
                           zFract="0.34724964"/>
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                           xFract="0.14227987"
                           y3="3.53858"
                           yFract="0.39447997"
                           z3="7.72111"
                           zFract="0.34802447"/>
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                           x3="4.79491"
                           xFract="0.39284494"
                           y3="1.27231"
                           yFract="0.14183678"
                           z3="7.65891"
                           zFract="0.3451538"/>
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                           xFract="0.39462514"
                           y3="3.52252"
                           yFract="0.3926896"
                           z3="7.94401"
                           zFract="0.35105486"/>
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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"
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                           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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                           zFract="0.15000404"/>
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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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                           yFract="0.57056221"
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                           yFract="0.82067258"
                           z3="5.85817"
                           zFract="0.24965714"/>
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                           xFract="0.31837268"
                           y3="5.09016"
                           yFract="0.5674497"
                           z3="5.8343"
                           zFract="0.24864236"/>
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                           y3="7.33792"
                           yFract="0.81802939"
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                           yFract="0.64598383"
                           z3="7.84473"
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                           y3="8.00932"
                           yFract="0.89287689"
                           z3="8.09244"
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                           y3="5.79463"
                           yFract="0.64598383"
                           z3="7.96779"
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                           y3="8.01285"
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                           z3="8.16133"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
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                           y3="3.75345"
                           yFract="0.41843362"
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                           yFract="0.24343384"
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <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="1.05161"
                           xFract="0.06750842"
                           y3="0.61488"
                           yFract="0.06854666"
                           z3="5.36634"
                           zFract="0.24895938"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34865"
                           xFract="0.06894185"
                           y3="2.84686"
                           yFract="0.31736721"
                           z3="5.5282"
                           zFract="0.24912074"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65822"
                           xFract="0.31887542"
                           y3="0.62568"
                           yFract="0.06975064"
                           z3="5.51869"
                           zFract="0.24860318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92501"
                           xFract="0.31675225"
                           y3="2.86905"
                           yFract="0.31984094"
                           z3="5.67343"
                           zFract="0.2484971"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22647"
                           xFract="0.14154089"
                           y3="1.32682"
                           yFract="0.14791355"
                           z3="7.54817"
                           zFract="0.34725268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50484"
                           xFract="0.1422991"
                           y3="3.53846"
                           yFract="0.39446659"
                           z3="7.7214"
                           zFract="0.34803797"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79497"
                           xFract="0.39285296"
                           y3="1.27227"
                           yFract="0.14183233"
                           z3="7.65809"
                           zFract="0.34511503"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10646"
                           xFract="0.39468919"
                           y3="3.52215"
                           yFract="0.39264836"
                           z3="7.94409"
                           zFract="0.35105795"/>
                     <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="3.60435"
                           xFract="0.06421068"
                           y3="5.11789"
                           yFract="0.57054103"
                           z3="5.68427"
                           zFract="0.24906317"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9415"
                           xFract="0.06886439"
                           y3="7.3617"
                           yFract="0.82068038"
                           z3="5.85829"
                           zFract="0.24966237"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21796"
                           xFract="0.31839616"
                           y3="5.09012"
                           yFract="0.56744524"
                           z3="5.83393"
                           zFract="0.24862435"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49881"
                           xFract="0.31738665"
                           y3="7.33791"
                           yFract="0.81802828"
                           z3="6.00296"
                           zFract="0.24914408"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8000"
                           xFract="0.14221083"
                           y3="5.79457"
                           yFract="0.64597714"
                           z3="7.84399"
                           zFract="0.34631289"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07056"
                           xFract="0.14207748"
                           y3="8.00867"
                           yFract="0.89280443"
                           z3="8.09272"
                           zFract="0.3506764"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37527"
                           xFract="0.39117531"
                           y3="5.79408"
                           yFract="0.64592252"
                           z3="7.96822"
                           zFract="0.34474013"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69169"
                           xFract="0.39527731"
                           y3="8.01174"
                           yFract="0.89314667"
                           z3="8.16179"
                           zFract="0.34636459"/>
                     <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="6.25321"
                           xFract="0.56977"
                           y3="0.62476"
                           yFract="0.06964808"
                           z3="5.70114"
                           zFract="0.24971929"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52264"
                           xFract="0.56843957"
                           y3="2.85845"
                           yFract="0.31865926"
                           z3="5.88939"
                           zFract="0.25120173"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79244"
                           xFract="0.8160831"
                           y3="0.60928"
                           yFract="0.06792237"
                           z3="5.86228"
                           zFract="0.25001585"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10213"
                           xFract="0.81668025"
                           y3="2.87834"
                           yFract="0.32087659"
                           z3="6.01121"
                           zFract="0.24946913"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39797"
                           xFract="0.64392598"
                           y3="1.28208"
                           yFract="0.14292594"
                           z3="8.00472"
                           zFract="0.35393112"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69443"
                           xFract="0.6444204"
                           y3="3.52996"
                           yFract="0.39351901"
                           z3="8.12315"
                           zFract="0.35201989"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00968"
                           xFract="0.89571545"
                           y3="1.29415"
                           yFract="0.1442715"
                           z3="7.9548"
                           zFract="0.34402114"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2584"
                           xFract="0.89171116"
                           y3="3.53994"
                           yFract="0.39463158"
                           z3="8.16548"
                           zFract="0.3466007"/>
                     <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="8.82962"
                           xFract="0.5708033"
                           y3="5.09098"
                           yFract="0.56754111"
                           z3="6.03268"
                           zFract="0.25045792"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07943"
                           xFract="0.56646568"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="6.16147"
                           zFract="0.24916006"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3911"
                           xFract="0.81691933"
                           y3="5.11778"
                           yFract="0.57052877"
                           z3="6.1954"
                           zFract="0.25069416"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69855"
                           xFract="0.82019367"
                           y3="7.33473"
                           yFract="0.81767377"
                           z3="6.3400"
                           zFract="0.25003678"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94335"
                           xFract="0.64028663"
                           y3="5.77843"
                           yFract="0.64417786"
                           z3="8.2578"
                           zFract="0.35100962"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2752"
                           xFract="0.64247165"
                           y3="8.05747"
                           yFract="0.89824464"
                           z3="8.29072"
                           zFract="0.34491246"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5201"
                           xFract="0.888514"
                           y3="5.79379"
                           yFract="0.64589019"
                           z3="8.45997"
                           zFract="0.35308095"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84533"
                           xFract="0.89291452"
                           y3="8.02141"
                           yFract="0.89422468"
                           z3="8.52844"
                           zFract="0.34876495"/>
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                           id="a65"
                           x3="4.27174"
                           xFract="0.03150919"
                           y3="6.86852"
                           yFract="0.76570081"
                           z3="9.99228"
                           zFract="0.44733457"/>
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                           id="a66"
                           x3="7.42809"
                           xFract="0.23133818"
                           y3="8.76436"
                           yFract="0.97704855"
                           z3="10.1395"
                           zFract="0.44200198"/>
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                           id="a67"
                           x3="7.87207"
                           xFract="0.48979654"
                           y3="4.88291"
                           yFract="0.54434552"
                           z3="10.12684"
                           zFract="0.44660641"/>
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                           id="a68"
                           x3="10.89797"
                           xFract="0.66949228"
                           y3="6.91423"
                           yFract="0.77079655"
                           z3="10.3633"
                           zFract="0.4456316"/>
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                           x3="9.04666"
                           xFract="0.79173481"
                           y3="1.49027"
                           yFract="0.16613491"
                           z3="10.09974"
                           zFract="0.44760544"/>
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                           xFract="0.9941311"
                           y3="3.57888"
                           yFract="0.3989726"
                           z3="10.35096"
                           zFract="0.44645829"/>
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                           x3="5.54346"
                           xFract="0.43425013"
                           y3="1.82971"
                           yFract="0.20397559"
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                           x3="4.76646"
                           xFract="0.22163787"
                           y3="4.30587"
                           yFract="0.48001726"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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               <molecule id="calculation.position.77">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05173"
                           xFract="0.06753223"
                           y3="0.61466"
                           yFract="0.06852214"
                           z3="5.36643"
                           zFract="0.24896365"/>
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                           x3="2.34882"
                           xFract="0.0689494"
                           y3="2.84702"
                           yFract="0.31738504"
                           z3="5.52836"
                           zFract="0.24912752"/>
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                           x3="3.65832"
                           xFract="0.31890119"
                           y3="0.62539"
                           yFract="0.06971831"
                           z3="5.51866"
                           zFract="0.24860196"/>
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                           x3="4.92479"
                           xFract="0.31673487"
                           y3="2.86898"
                           yFract="0.31983314"
                           z3="5.67367"
                           zFract="0.24850916"/>
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                           x3="2.22649"
                           xFract="0.14154171"
                           y3="1.32684"
                           yFract="0.14791577"
                           z3="7.5482"
                           zFract="0.34725401"/>
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                           x3="3.50489"
                           xFract="0.14230671"
                           y3="3.53841"
                           yFract="0.39446102"
                           z3="7.72152"
                           zFract="0.34804357"/>
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                           x3="4.79499"
                           xFract="0.39285601"
                           y3="1.27225"
                           yFract="0.1418301"
                           z3="7.65775"
                           zFract="0.34509898"/>
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                           xFract="0.39471644"
                           y3="3.52199"
                           yFract="0.39263052"
                           z3="7.94412"
                           zFract="0.35105908"/>
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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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                           yFract="0.99343384"
                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.11781"
                           yFract="0.57053212"
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                           yFract="0.82068373"
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                           xFract="0.31840542"
                           y3="5.09011"
                           yFract="0.56744413"
                           z3="5.83377"
                           zFract="0.24861656"/>
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                           y3="7.3379"
                           yFract="0.81802717"
                           z3="6.00305"
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                           yFract="0.6459738"
                           z3="7.84367"
                           zFract="0.34629745"/>
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                           y3="8.00839"
                           yFract="0.89277321"
                           z3="8.09283"
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                           xFract="0.39121032"
                           y3="5.79385"
                           yFract="0.64589688"
                           z3="7.96841"
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                           xFract="0.39531501"
                           y3="8.01127"
                           yFract="0.89309428"
                           z3="8.16198"
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                           xFract="0.66843382"
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                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.91843449"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <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="1.05226"
                           xFract="0.06759346"
                           y3="0.61448"
                           yFract="0.06850207"
                           z3="5.36658"
                           zFract="0.24896949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3488"
                           xFract="0.06894358"
                           y3="2.84709"
                           yFract="0.31739285"
                           z3="5.52854"
                           zFract="0.24913595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65838"
                           xFract="0.31894419"
                           y3="0.62472"
                           yFract="0.06964362"
                           z3="5.51853"
                           zFract="0.24859678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92484"
                           xFract="0.31674748"
                           y3="2.86884"
                           yFract="0.31981753"
                           z3="5.67376"
                           zFract="0.2485135"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22678"
                           xFract="0.14158807"
                           y3="1.32651"
                           yFract="0.14787899"
                           z3="7.54829"
                           zFract="0.34725796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50505"
                           xFract="0.14230773"
                           y3="3.53867"
                           yFract="0.39449"
                           z3="7.72191"
                           zFract="0.34806106"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79505"
                           xFract="0.39287014"
                           y3="1.2721"
                           yFract="0.14181337"
                           z3="7.65766"
                           zFract="0.34509481"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10707"
                           xFract="0.39476981"
                           y3="3.52176"
                           yFract="0.39260488"
                           z3="7.94427"
                           zFract="0.35106533"/>
                     <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="3.60413"
                           xFract="0.06418941"
                           y3="5.11789"
                           yFract="0.57054103"
                           z3="5.6833"
                           zFract="0.24901807"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94179"
                           xFract="0.06888798"
                           y3="7.36178"
                           yFract="0.8206893"
                           z3="5.85814"
                           zFract="0.24965432"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2186"
                           xFract="0.31847358"
                           y3="5.08984"
                           yFract="0.56741403"
                           z3="5.83355"
                           zFract="0.24860505"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49869"
                           xFract="0.3173956"
                           y3="7.33754"
                           yFract="0.81798703"
                           z3="6.0032"
                           zFract="0.24915636"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80043"
                           xFract="0.14230349"
                           y3="5.79365"
                           yFract="0.64587458"
                           z3="7.84332"
                           zFract="0.34628159"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07083"
                           xFract="0.14216189"
                           y3="8.00762"
                           yFract="0.89268738"
                           z3="8.09298"
                           zFract="0.35068963"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3759"
                           xFract="0.39128841"
                           y3="5.79314"
                           yFract="0.64581773"
                           z3="7.96856"
                           zFract="0.34475591"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69222"
                           xFract="0.39540073"
                           y3="8.01044"
                           yFract="0.89300175"
                           z3="8.16288"
                           zFract="0.34641663"/>
                     <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="6.25393"
                           xFract="0.56987958"
                           y3="0.62404"
                           yFract="0.06956782"
                           z3="5.70124"
                           zFract="0.24972313"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52286"
                           xFract="0.56851303"
                           y3="2.85751"
                           yFract="0.31855446"
                           z3="5.8895"
                           zFract="0.25120785"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79301"
                           xFract="0.81615597"
                           y3="0.60896"
                           yFract="0.0678867"
                           z3="5.86276"
                           zFract="0.25003737"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10284"
                           xFract="0.81678331"
                           y3="2.87772"
                           yFract="0.32080747"
                           z3="6.01145"
                           zFract="0.24947943"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39857"
                           xFract="0.64400119"
                           y3="1.28177"
                           yFract="0.14289138"
                           z3="8.0050"
                           zFract="0.35394311"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69494"
                           xFract="0.64444082"
                           y3="3.53048"
                           yFract="0.39357698"
                           z3="8.12276"
                           zFract="0.35199916"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01062"
                           xFract="0.89582075"
                           y3="1.29389"
                           yFract="0.14424252"
                           z3="7.95465"
                           zFract="0.34401179"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25815"
                           xFract="0.89166811"
                           y3="3.54028"
                           yFract="0.39466948"
                           z3="8.16505"
                           zFract="0.34658058"/>
                     <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="8.82986"
                           xFract="0.5708526"
                           y3="5.09051"
                           yFract="0.56748872"
                           z3="6.0327"
                           zFract="0.25045895"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0792"
                           xFract="0.56645844"
                           y3="7.3444"
                           yFract="0.81875178"
                           z3="6.1617"
                           zFract="0.24917202"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39077"
                           xFract="0.81687799"
                           y3="5.11795"
                           yFract="0.57054772"
                           z3="6.19521"
                           zFract="0.25068587"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69914"
                           xFract="0.82027792"
                           y3="7.33424"
                           yFract="0.81761915"
                           z3="6.33959"
                           zFract="0.25001656"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94386"
                           xFract="0.64033759"
                           y3="5.7784"
                           yFract="0.64417451"
                           z3="8.25808"
                           zFract="0.3510214"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27573"
                           xFract="0.64254066"
                           y3="8.05715"
                           yFract="0.89820897"
                           z3="8.29065"
                           zFract="0.34490817"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52006"
                           xFract="0.88855289"
                           y3="5.79302"
                           yFract="0.64580435"
                           z3="8.4601"
                           zFract="0.35308848"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84592"
                           xFract="0.89302042"
                           y3="8.02053"
                           yFract="0.89412658"
                           z3="8.52864"
                           zFract="0.34877415"/>
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                           id="a65"
                           x3="4.26893"
                           xFract="0.03132197"
                           y3="6.8670"
                           yFract="0.76553136"
                           z3="9.99274"
                           zFract="0.4473669"/>
                     <atom elementType="Br"
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                           x3="7.42794"
                           xFract="0.23149305"
                           y3="8.76131"
                           yFract="0.97670854"
                           z3="10.13905"
                           zFract="0.44198629"/>
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                           x3="7.86964"
                           xFract="0.48963938"
                           y3="4.88151"
                           yFract="0.54418945"
                           z3="10.12809"
                           zFract="0.44667469"/>
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                           x3="10.89874"
                           xFract="0.66971665"
                           y3="6.91153"
                           yFract="0.77049555"
                           z3="10.36312"
                           zFract="0.4456254"/>
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                           x3="9.04668"
                           xFract="0.79169953"
                           y3="1.49094"
                           yFract="0.1662096"
                           z3="10.10022"
                           zFract="0.4476269"/>
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                           xFract="0.99405287"
                           y3="3.57726"
                           yFract="0.39879201"
                           z3="10.35138"
                           zFract="0.44648582"/>
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                           x3="5.54499"
                           xFract="0.43453242"
                           y3="1.82729"
                           yFract="0.20370581"
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                           x3="4.76702"
                           xFract="0.22173587"
                           y3="4.30508"
                           yFract="0.47992919"
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                  <formula concise="HBr7Cu64">
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
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                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           z3="3.48969"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61437"
                           yFract="0.06848981"
                           z3="5.36667"
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                           xFract="0.06894039"
                           y3="2.84713"
                           yFract="0.3173973"
                           z3="5.52865"
                           zFract="0.2491411"/>
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                           xFract="0.31896875"
                           y3="0.62433"
                           yFract="0.06960014"
                           z3="5.51846"
                           zFract="0.24859404"/>
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                           xFract="0.31675482"
                           y3="2.86876"
                           yFract="0.31980861"
                           z3="5.67382"
                           zFract="0.24851637"/>
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                           y3="1.32631"
                           yFract="0.14785669"
                           z3="7.54834"
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                           y3="3.53882"
                           yFract="0.39450672"
                           z3="7.72215"
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                           y3="1.2720"
                           yFract="0.14180223"
                           z3="7.65761"
                           zFract="0.34509253"/>
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                           y3="3.52162"
                           yFract="0.39258927"
                           z3="7.94436"
                           zFract="0.35106908"/>
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.81796251"
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                           z3="8.09307"
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                           y3="5.79272"
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                           z3="7.96865"
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                           y3="8.00995"
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                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <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="1.05319"
                           xFract="0.06770224"
                           y3="0.61414"
                           yFract="0.06846417"
                           z3="5.36685"
                           zFract="0.24898011"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34877"
                           xFract="0.06893401"
                           y3="2.84721"
                           yFract="0.31740622"
                           z3="5.52886"
                           zFract="0.24915093"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65848"
                           xFract="0.31901939"
                           y3="0.62354"
                           yFract="0.06951208"
                           z3="5.5183"
                           zFract="0.24858762"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92493"
                           xFract="0.3167695"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.67393"
                           zFract="0.24852165"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22728"
                           xFract="0.14166917"
                           y3="1.32592"
                           yFract="0.14781321"
                           z3="7.54844"
                           zFract="0.34726458"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50532"
                           xFract="0.14230773"
                           y3="3.53914"
                           yFract="0.3945424"
                           z3="7.72261"
                           zFract="0.3480925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79515"
                           xFract="0.39289535"
                           y3="1.27182"
                           yFract="0.14178216"
                           z3="7.65751"
                           zFract="0.34508792"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10783"
                           xFract="0.39486604"
                           y3="3.52135"
                           yFract="0.39255917"
                           z3="7.94455"
                           zFract="0.35107702"/>
                     <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="3.60394"
                           xFract="0.06416327"
                           y3="5.11803"
                           yFract="0.57055664"
                           z3="5.68212"
                           zFract="0.24896274"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9422"
                           xFract="0.06892261"
                           y3="7.36187"
                           yFract="0.82069933"
                           z3="5.85776"
                           zFract="0.24963507"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21959"
                           xFract="0.31859538"
                           y3="5.08937"
                           yFract="0.56736163"
                           z3="5.83315"
                           zFract="0.24858412"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49837"
                           xFract="0.3174002"
                           y3="7.3369"
                           yFract="0.81791569"
                           z3="6.00348"
                           zFract="0.24917155"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80096"
                           xFract="0.14244301"
                           y3="5.79206"
                           yFract="0.64569733"
                           z3="7.8427"
                           zFract="0.34625349"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07113"
                           xFract="0.14226697"
                           y3="8.00625"
                           yFract="0.89253465"
                           z3="8.09325"
                           zFract="0.35070378"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37661"
                           xFract="0.39142646"
                           y3="5.79189"
                           yFract="0.64567838"
                           z3="7.96884"
                           zFract="0.34476915"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69293"
                           xFract="0.39555155"
                           y3="8.00896"
                           yFract="0.89283676"
                           z3="8.16449"
                           zFract="0.34649296"/>
                     <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="6.25484"
                           xFract="0.57001142"
                           y3="0.62325"
                           yFract="0.06947975"
                           z3="5.70091"
                           zFract="0.24970626"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52311"
                           xFract="0.56859773"
                           y3="2.85642"
                           yFract="0.31843295"
                           z3="5.88955"
                           zFract="0.25121131"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79399"
                           xFract="0.81628014"
                           y3="0.60843"
                           yFract="0.06782762"
                           z3="5.86343"
                           zFract="0.25006701"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10387"
                           xFract="0.81692563"
                           y3="2.87695"
                           yFract="0.32072163"
                           z3="6.01158"
                           zFract="0.24948387"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39943"
                           xFract="0.64410598"
                           y3="1.28138"
                           yFract="0.14284791"
                           z3="8.00547"
                           zFract="0.35396344"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69566"
                           xFract="0.64446655"
                           y3="3.53127"
                           yFract="0.39366505"
                           z3="8.12233"
                           zFract="0.35197549"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01197"
                           xFract="0.89597734"
                           y3="1.29342"
                           yFract="0.14419012"
                           z3="7.95422"
                           zFract="0.3439884"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25759"
                           xFract="0.89158844"
                           y3="3.54074"
                           yFract="0.39472077"
                           z3="8.16415"
                           zFract="0.34653899"/>
                     <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="8.83006"
                           xFract="0.57091025"
                           y3="5.08982"
                           yFract="0.5674118"
                           z3="6.0327"
                           zFract="0.25045953"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07907"
                           xFract="0.56647364"
                           y3="7.3439"
                           yFract="0.81869604"
                           z3="6.1616"
                           zFract="0.24916852"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39028"
                           xFract="0.81680786"
                           y3="5.11836"
                           yFract="0.57059343"
                           z3="6.19485"
                           zFract="0.25066963"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69992"
                           xFract="0.82039774"
                           y3="7.33344"
                           yFract="0.81752997"
                           z3="6.33888"
                           zFract="0.24998217"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94446"
                           xFract="0.64039392"
                           y3="5.77843"
                           yFract="0.64417786"
                           z3="8.25867"
                           zFract="0.35104743"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27638"
                           xFract="0.64263292"
                           y3="8.05662"
                           yFract="0.89814988"
                           z3="8.29102"
                           zFract="0.34492462"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5203"
                           xFract="0.88863274"
                           y3="5.7920"
                           yFract="0.64569064"
                           z3="8.46027"
                           zFract="0.35309751"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84664"
                           xFract="0.8931561"
                           y3="8.01934"
                           yFract="0.89399392"
                           z3="8.52893"
                           zFract="0.34878773"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.26505"
                           xFract="0.03106186"
                           y3="6.86493"
                           yFract="0.76530059"
                           z3="9.9933"
                           zFract="0.44740796"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.42778"
                           xFract="0.23171692"
                           y3="8.7570"
                           yFract="0.97622806"
                           z3="10.13814"
                           zFract="0.44195104"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.86616"
                           xFract="0.48940128"
                           y3="4.87974"
                           yFract="0.54399213"
                           z3="10.13002"
                           zFract="0.44677869"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.89946"
                           xFract="0.66998505"
                           y3="6.90795"
                           yFract="0.77009645"
                           z3="10.36283"
                           zFract="0.44561563"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="9.04583"
                           xFract="0.79155406"
                           y3="1.49208"
                           yFract="0.16633669"
                           z3="10.10152"
                           zFract="0.44768874"/>
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                           id="a70"
                           x3="12.33619"
                           xFract="0.99393054"
                           y3="3.57532"
                           yFract="0.39857573"
                           z3="10.35243"
                           zFract="0.44654543"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.54721"
                           xFract="0.43494692"
                           y3="1.82369"
                           yFract="0.20330448"
                           z3="9.88209"
                           zFract="0.44688419"/>
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                           id="a72"
                           x3="4.76781"
                           xFract="0.22185777"
                           y3="4.30426"
                           yFract="0.47983777"
                           z3="8.56929"
                           zFract="0.38309235"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                  <formula concise="HBr7Cu64">
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
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                           z3="1.27381"
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                           yFract="0.41843362"
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                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06766022"
                           y3="0.61427"
                           yFract="0.06847866"
                           z3="5.36675"
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                           xFract="0.06893776"
                           y3="2.84716"
                           yFract="0.31740065"
                           z3="5.52874"
                           zFract="0.24914532"/>
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                           xFract="0.31899053"
                           y3="0.62399"
                           yFract="0.06956224"
                           z3="5.51839"
                           zFract="0.24859122"/>
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                           yFract="0.31980081"
                           z3="5.67387"
                           zFract="0.24851879"/>
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                           yFract="0.14783774"
                           z3="7.54838"
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                           y3="3.53896"
                           yFract="0.39452233"
                           z3="7.72234"
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                           y3="1.27192"
                           yFract="0.14179331"
                           z3="7.65757"
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                           yFract="0.39257701"
                           z3="7.94444"
                           zFract="0.3510724"/>
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                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           y3="5.08955"
                           yFract="0.5673817"
                           z3="5.8333"
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                           y3="7.33714"
                           yFract="0.81794244"
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                           z3="7.96873"
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                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <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="1.05335"
                           xFract="0.06771438"
                           y3="0.6142"
                           yFract="0.06847085"
                           z3="5.36668"
                           zFract="0.24897153"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34872"
                           xFract="0.06894695"
                           y3="2.84689"
                           yFract="0.31737055"
                           z3="5.52882"
                           zFract="0.24914972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65843"
                           xFract="0.31901067"
                           y3="0.62361"
                           yFract="0.06951988"
                           z3="5.51856"
                           zFract="0.2485999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92522"
                           xFract="0.31679976"
                           y3="2.86856"
                           yFract="0.31978632"
                           z3="5.67372"
                           zFract="0.24851098"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22747"
                           xFract="0.1416942"
                           y3="1.3258"
                           yFract="0.14779984"
                           z3="7.54871"
                           zFract="0.34727696"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5047"
                           xFract="0.14225724"
                           y3="3.53897"
                           yFract="0.39452345"
                           z3="7.7227"
                           zFract="0.34809882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79513"
                           xFract="0.39290397"
                           y3="1.27163"
                           yFract="0.14176098"
                           z3="7.65776"
                           zFract="0.34510008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10808"
                           xFract="0.39490076"
                           y3="3.52116"
                           yFract="0.39253799"
                           z3="7.94448"
                           zFract="0.35107331"/>
                     <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="3.60411"
                           xFract="0.06418304"
                           y3="5.11797"
                           yFract="0.57054995"
                           z3="5.68246"
                           zFract="0.24897838"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94227"
                           xFract="0.06894326"
                           y3="7.36162"
                           yFract="0.82067146"
                           z3="5.85779"
                           zFract="0.2496367"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21962"
                           xFract="0.31861216"
                           y3="5.08912"
                           yFract="0.56733376"
                           z3="5.83335"
                           zFract="0.24859388"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49836"
                           xFract="0.31741534"
                           y3="7.33661"
                           yFract="0.81788336"
                           z3="6.0036"
                           zFract="0.24917773"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80093"
                           xFract="0.14243511"
                           y3="5.79215"
                           yFract="0.64570736"
                           z3="7.84297"
                           zFract="0.34626615"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07098"
                           xFract="0.14226524"
                           y3="8.00602"
                           yFract="0.89250901"
                           z3="8.09308"
                           zFract="0.35069659"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37656"
                           xFract="0.39143662"
                           y3="5.79162"
                           yFract="0.64564828"
                           z3="7.96894"
                           zFract="0.34477446"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69318"
                           xFract="0.39556294"
                           y3="8.00919"
                           yFract="0.8928624"
                           z3="8.1643"
                           zFract="0.3464829"/>
                     <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="6.25468"
                           xFract="0.56999151"
                           y3="0.62333"
                           yFract="0.06948866"
                           z3="5.70062"
                           zFract="0.24969291"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52316"
                           xFract="0.56859312"
                           y3="2.85659"
                           yFract="0.3184519"
                           z3="5.88945"
                           zFract="0.25120617"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79409"
                           xFract="0.81630146"
                           y3="0.60822"
                           yFract="0.06780421"
                           z3="5.86344"
                           zFract="0.25006755"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10367"
                           xFract="0.81689575"
                           y3="2.87714"
                           yFract="0.32074281"
                           z3="6.01112"
                           zFract="0.24946244"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3998"
                           xFract="0.64414841"
                           y3="1.28126"
                           yFract="0.14283453"
                           z3="8.00564"
                           zFract="0.35397059"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69569"
                           xFract="0.64447167"
                           y3="3.53123"
                           yFract="0.39366059"
                           z3="8.12269"
                           zFract="0.35199245"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01168"
                           xFract="0.89596042"
                           y3="1.29322"
                           yFract="0.14416783"
                           z3="7.95512"
                           zFract="0.34403201"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25772"
                           xFract="0.89160822"
                           y3="3.54061"
                           yFract="0.39470627"
                           z3="8.16408"
                           zFract="0.34653553"/>
                     <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="8.82995"
                           xFract="0.57090795"
                           y3="5.08967"
                           yFract="0.56739508"
                           z3="6.03274"
                           zFract="0.25046198"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07924"
                           xFract="0.5664973"
                           y3="7.34377"
                           yFract="0.81868155"
                           z3="6.16136"
                           zFract="0.24915693"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39034"
                           xFract="0.81680866"
                           y3="5.11845"
                           yFract="0.57060346"
                           z3="6.19476"
                           zFract="0.25066506"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69974"
                           xFract="0.82038089"
                           y3="7.33343"
                           yFract="0.81752885"
                           z3="6.33895"
                           zFract="0.24998601"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94434"
                           xFract="0.64038732"
                           y3="5.77834"
                           yFract="0.64416783"
                           z3="8.25884"
                           zFract="0.35105595"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27641"
                           xFract="0.64264304"
                           y3="8.05649"
                           yFract="0.89813539"
                           z3="8.29152"
                           zFract="0.34494833"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52082"
                           xFract="0.88868467"
                           y3="5.79197"
                           yFract="0.64568729"
                           z3="8.46017"
                           zFract="0.35309135"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8467"
                           xFract="0.89316801"
                           y3="8.01923"
                           yFract="0.89398165"
                           z3="8.52902"
                           zFract="0.34879198"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.2641"
                           xFract="0.03101945"
                           y3="6.86404"
                           yFract="0.76520138"
                           z3="9.99275"
                           zFract="0.44738625"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.42772"
                           xFract="0.23174"
                           y3="8.75648"
                           yFract="0.97617009"
                           z3="10.13802"
                           zFract="0.44194643"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.86615"
                           xFract="0.48940531"
                           y3="4.87965"
                           yFract="0.5439821"
                           z3="10.12993"
                           zFract="0.44677463"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.89908"
                           xFract="0.66994554"
                           y3="6.9080"
                           yFract="0.77010203"
                           z3="10.36251"
                           zFract="0.44560155"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="9.04669"
                           xFract="0.79164552"
                           y3="1.49193"
                           yFract="0.16631996"
                           z3="10.10039"
                           zFract="0.44763323"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.33659"
                           xFract="0.99396976"
                           y3="3.57531"
                           yFract="0.39857462"
                           z3="10.35196"
                           zFract="0.44652213"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.54779"
                           xFract="0.43507074"
                           y3="1.82247"
                           yFract="0.20316848"
                           z3="9.88203"
                           zFract="0.44688173"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.76783"
                           xFract="0.22186359"
                           y3="4.30419"
                           yFract="0.47982997"
                           z3="8.56947"
                           zFract="0.3831009"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                  <formula concise="HBr7Cu64">
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.61416"
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                           z3="5.36665"
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                           yFract="0.31735717"
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                           y3="0.62345"
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                           z3="5.51863"
                           zFract="0.24860347"/>
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                           yFract="0.31977963"
                           z3="5.67367"
                           zFract="0.24850835"/>
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                           z3="7.54885"
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                           y3="3.53897"
                           yFract="0.39452345"
                           z3="7.72285"
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                           yFract="0.1417476"
                           z3="7.65784"
                           zFract="0.34510405"/>
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                           z3="7.94449"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           z3="1.74864"
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                           yFract="0.81785883"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <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="1.05348"
                           xFract="0.06772694"
                           y3="0.6142"
                           yFract="0.06847085"
                           z3="5.36663"
                           zFract="0.2489688"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3488"
                           xFract="0.06897467"
                           y3="2.84653"
                           yFract="0.31733042"
                           z3="5.52876"
                           zFract="0.24914726"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6585"
                           xFract="0.3190141"
                           y3="0.62367"
                           yFract="0.06952657"
                           z3="5.51894"
                           zFract="0.24861752"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92545"
                           xFract="0.31682976"
                           y3="2.86842"
                           yFract="0.31977071"
                           z3="5.67359"
                           zFract="0.24850442"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22768"
                           xFract="0.14173004"
                           y3="1.32552"
                           yFract="0.14776862"
                           z3="7.54911"
                           zFract="0.34729568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50413"
                           xFract="0.14222658"
                           y3="3.53853"
                           yFract="0.3944744"
                           z3="7.72268"
                           zFract="0.34810025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79523"
                           xFract="0.39292752"
                           y3="1.27138"
                           yFract="0.14173311"
                           z3="7.65782"
                           zFract="0.34510304"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10834"
                           xFract="0.39494866"
                           y3="3.52075"
                           yFract="0.39249229"
                           z3="7.94439"
                           zFract="0.35106901"/>
                     <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="3.60437"
                           xFract="0.06422261"
                           y3="5.11771"
                           yFract="0.57052097"
                           z3="5.68289"
                           zFract="0.24899834"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9424"
                           xFract="0.06897971"
                           y3="7.36119"
                           yFract="0.82062353"
                           z3="5.85789"
                           zFract="0.24964176"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21957"
                           xFract="0.31862343"
                           y3="5.08883"
                           yFract="0.56730143"
                           z3="5.83358"
                           zFract="0.24860536"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49849"
                           xFract="0.31745345"
                           y3="7.33615"
                           yFract="0.81783208"
                           z3="6.0038"
                           zFract="0.24918755"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80107"
                           xFract="0.14244698"
                           y3="5.79218"
                           yFract="0.64571071"
                           z3="7.84309"
                           zFract="0.34627136"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07095"
                           xFract="0.14227955"
                           y3="8.00571"
                           yFract="0.89247445"
                           z3="8.09273"
                           zFract="0.35068069"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37656"
                           xFract="0.39145661"
                           y3="5.79126"
                           yFract="0.64560814"
                           z3="7.96913"
                           zFract="0.34478402"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69363"
                           xFract="0.39559978"
                           y3="8.00931"
                           yFract="0.89287578"
                           z3="8.16375"
                           zFract="0.34645546"/>
                     <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="6.25453"
                           xFract="0.5699809"
                           y3="0.62326"
                           yFract="0.06948086"
                           z3="5.70052"
                           zFract="0.24968875"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52331"
                           xFract="0.56860651"
                           y3="2.85661"
                           yFract="0.31845413"
                           z3="5.88938"
                           zFract="0.2512024"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79426"
                           xFract="0.81633567"
                           y3="0.6079"
                           yFract="0.06776853"
                           z3="5.86355"
                           zFract="0.25007278"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10343"
                           xFract="0.81686977"
                           y3="2.87719"
                           yFract="0.32074839"
                           z3="6.01071"
                           zFract="0.24944372"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40019"
                           xFract="0.64420222"
                           y3="1.28097"
                           yFract="0.1428022"
                           z3="8.00574"
                           zFract="0.35397466"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69581"
                           xFract="0.64449327"
                           y3="3.53105"
                           yFract="0.39364053"
                           z3="8.12306"
                           zFract="0.35200985"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0118"
                           xFract="0.89599256"
                           y3="1.29285"
                           yFract="0.14412658"
                           z3="7.9556"
                           zFract="0.34405491"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25794"
                           xFract="0.89164393"
                           y3="3.54035"
                           yFract="0.39467729"
                           z3="8.1639"
                           zFract="0.34652685"/>
                     <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="8.82994"
                           xFract="0.57091642"
                           y3="5.0895"
                           yFract="0.56737612"
                           z3="6.03286"
                           zFract="0.25046795"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07942"
                           xFract="0.5665208"
                           y3="7.34366"
                           yFract="0.81866929"
                           z3="6.16131"
                           zFract="0.24915423"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3905"
                           xFract="0.81682524"
                           y3="5.11843"
                           yFract="0.57060123"
                           z3="6.19467"
                           zFract="0.25066039"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69948"
                           xFract="0.82035132"
                           y3="7.33351"
                           yFract="0.81753777"
                           z3="6.33917"
                           zFract="0.249997"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94427"
                           xFract="0.64039166"
                           y3="5.77814"
                           yFract="0.64414553"
                           z3="8.25889"
                           zFract="0.35105884"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27666"
                           xFract="0.64266387"
                           y3="8.05655"
                           yFract="0.89814208"
                           z3="8.29168"
                           zFract="0.34495505"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52147"
                           xFract="0.88875305"
                           y3="5.79187"
                           yFract="0.64567615"
                           z3="8.46001"
                           zFract="0.35308209"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84681"
                           xFract="0.8931903"
                           y3="8.01902"
                           yFract="0.89395824"
                           z3="8.52897"
                           zFract="0.34878966"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.26282"
                           xFract="0.03096902"
                           y3="6.86272"
                           yFract="0.76505422"
                           z3="9.99204"
                           zFract="0.44735868"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.42762"
                           xFract="0.23178253"
                           y3="8.75554"
                           yFract="0.9760653"
                           z3="10.13817"
                           zFract="0.44195536"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.86579"
                           xFract="0.48936885"
                           y3="4.87968"
                           yFract="0.54398545"
                           z3="10.13001"
                           zFract="0.44677939"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.89835"
                           xFract="0.66990552"
                           y3="6.90745"
                           yFract="0.77004071"
                           z3="10.36196"
                           zFract="0.44557865"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="9.0475"
                           xFract="0.79174159"
                           y3="1.49161"
                           yFract="0.16628429"
                           z3="10.10002"
                           zFract="0.44761398"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.33675"
                           xFract="0.99400133"
                           y3="3.57502"
                           yFract="0.39854229"
                           z3="10.35131"
                           zFract="0.44649151"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.54826"
                           xFract="0.43521557"
                           y3="1.82068"
                           yFract="0.20296893"
                           z3="9.88222"
                           zFract="0.44689232"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.76791"
                           xFract="0.22189798"
                           y3="4.30371"
                           yFract="0.47977646"
                           z3="8.56975"
                           zFract="0.38311467"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
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                  <formula concise="HBr7Cu64">
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                     <scalar units="unit:dalton">4626.271999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.27381"
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.62385"
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                           z3="5.5192"
                           zFract="0.2486293"/>
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                           y3="2.86836"
                           yFract="0.31976402"
                           z3="5.67353"
                           zFract="0.24850146"/>
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                           yFract="0.14172196"
                           z3="7.65781"
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                           z3="7.94431"
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                           z3="1.74864"
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                           z3="1.74864"
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                           yFract="0.74343384"
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                           yFract="0.56729028"
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <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="1.0534"
                           xFract="0.06771699"
                           y3="0.61424"
                           yFract="0.06847531"
                           z3="5.36661"
                           zFract="0.24896802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34891"
                           xFract="0.06899974"
                           y3="2.84627"
                           yFract="0.31730143"
                           z3="5.52866"
                           zFract="0.24914266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65858"
                           xFract="0.31900851"
                           y3="0.62391"
                           yFract="0.06955332"
                           z3="5.51928"
                           zFract="0.24863292"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92556"
                           xFract="0.31684484"
                           y3="2.86834"
                           yFract="0.31976179"
                           z3="5.67351"
                           zFract="0.24850047"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22774"
                           xFract="0.14174362"
                           y3="1.32538"
                           yFract="0.14775301"
                           z3="7.54939"
                           zFract="0.34730894"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50376"
                           xFract="0.14221747"
                           y3="3.53805"
                           yFract="0.39442089"
                           z3="7.72249"
                           zFract="0.34809317"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79533"
                           xFract="0.3929444"
                           y3="1.27125"
                           yFract="0.14171862"
                           z3="7.65781"
                           zFract="0.34510249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10838"
                           xFract="0.39496919"
                           y3="3.52045"
                           yFract="0.39245884"
                           z3="7.94429"
                           zFract="0.35106468"/>
                     <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="3.60461"
                           xFract="0.0642608"
                           y3="5.11744"
                           yFract="0.57049087"
                           z3="5.68341"
                           zFract="0.24902262"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94243"
                           xFract="0.06900371"
                           y3="7.36081"
                           yFract="0.82058117"
                           z3="5.85804"
                           zFract="0.24964938"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21933"
                           xFract="0.31860745"
                           y3="5.0887"
                           yFract="0.56728694"
                           z3="5.83379"
                           zFract="0.24861617"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49869"
                           xFract="0.31748722"
                           y3="7.33589"
                           yFract="0.81780309"
                           z3="6.00393"
                           zFract="0.24919354"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80115"
                           xFract="0.14244028"
                           y3="5.79244"
                           yFract="0.64573969"
                           z3="7.84319"
                           zFract="0.34627541"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07093"
                           xFract="0.14227817"
                           y3="8.0057"
                           yFract="0.89247333"
                           z3="8.0924"
                           zFract="0.3506652"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37646"
                           xFract="0.39145083"
                           y3="5.79119"
                           yFract="0.64560034"
                           z3="7.96924"
                           zFract="0.34478961"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69388"
                           xFract="0.39560839"
                           y3="8.00959"
                           yFract="0.89290699"
                           z3="8.16298"
                           zFract="0.34641797"/>
                     <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="6.25429"
                           xFract="0.56995714"
                           y3="0.62327"
                           yFract="0.06948198"
                           z3="5.70061"
                           zFract="0.24969367"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52342"
                           xFract="0.56860881"
                           y3="2.85676"
                           yFract="0.31847085"
                           z3="5.88933"
                           zFract="0.25119947"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79422"
                           xFract="0.81634068"
                           y3="0.60774"
                           yFract="0.0677507"
                           z3="5.86355"
                           zFract="0.25007316"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10309"
                           xFract="0.8168308"
                           y3="2.8773"
                           yFract="0.32076065"
                           z3="6.01046"
                           zFract="0.24943273"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4003"
                           xFract="0.6442234"
                           y3="1.28078"
                           yFract="0.14278102"
                           z3="8.00569"
                           zFract="0.35397231"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69581"
                           xFract="0.64451048"
                           y3="3.53074"
                           yFract="0.39360597"
                           z3="8.12338"
                           zFract="0.35202545"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01182"
                           xFract="0.89600838"
                           y3="1.2926"
                           yFract="0.14409871"
                           z3="7.95579"
                           zFract="0.34406423"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2582"
                           xFract="0.89168572"
                           y3="3.54005"
                           yFract="0.39464384"
                           z3="8.16389"
                           zFract="0.34652612"/>
                     <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="8.82993"
                           xFract="0.57091601"
                           y3="5.08949"
                           yFract="0.56737501"
                           z3="6.03297"
                           zFract="0.25047319"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07956"
                           xFract="0.56653323"
                           y3="7.34368"
                           yFract="0.81867152"
                           z3="6.16138"
                           zFract="0.2491571"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39073"
                           xFract="0.81685469"
                           y3="5.1183"
                           yFract="0.57058674"
                           z3="6.19467"
                           zFract="0.25065994"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69914"
                           xFract="0.82030679"
                           y3="7.33372"
                           yFract="0.81756118"
                           z3="6.33949"
                           zFract="0.25001272"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94415"
                           xFract="0.64039006"
                           y3="5.77796"
                           yFract="0.64412546"
                           z3="8.25877"
                           zFract="0.35105383"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27681"
                           xFract="0.64266671"
                           y3="8.05676"
                           yFract="0.89816549"
                           z3="8.29158"
                           zFract="0.34494955"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52191"
                           xFract="0.8887917"
                           y3="5.79194"
                           yFract="0.64568395"
                           z3="8.45984"
                           zFract="0.35307269"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84678"
                           xFract="0.89318629"
                           y3="8.01904"
                           yFract="0.89396047"
                           z3="8.52881"
                           zFract="0.34878217"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.26251"
                           xFract="0.03097681"
                           y3="6.86204"
                           yFract="0.76497842"
                           z3="9.99143"
                           zFract="0.44733194"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.42757"
                           xFract="0.23178158"
                           y3="8.75547"
                           yFract="0.9760575"
                           z3="10.13853"
                           zFract="0.44197259"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.86599"
                           xFract="0.48936763"
                           y3="4.88005"
                           yFract="0.54402669"
                           z3="10.12982"
                           zFract="0.44676923"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.89761"
                           xFract="0.66983454"
                           y3="6.90744"
                           yFract="0.7700396"
                           z3="10.36156"
                           zFract="0.44556194"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="9.04812"
                           xFract="0.79182762"
                           y3="1.49114"
                           yFract="0.1662319"
                           z3="10.0999"
                           zFract="0.44760732"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.33714"
                           xFract="0.99403847"
                           y3="3.57503"
                           yFract="0.39854341"
                           z3="10.35064"
                           zFract="0.44645878"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.54814"
                           xFract="0.43524784"
                           y3="1.81989"
                           yFract="0.20288086"
                           z3="9.88257"
                           zFract="0.44691049"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.76786"
                           xFract="0.22191258"
                           y3="4.30336"
                           yFract="0.47973744"
                           z3="8.57019"
                           zFract="0.38313615"/>
                  </atomArray>
                  <bondArray>
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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="0.41843362"
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                           yFract="0.49343384"
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                           yFract="0.39437852"
                           z3="7.72225"
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                           z3="7.9443"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.88">
                  <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="1.05317"
                           xFract="0.06769587"
                           y3="0.61422"
                           yFract="0.06847308"
                           z3="5.36659"
                           zFract="0.24896777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34899"
                           xFract="0.06904191"
                           y3="2.84565"
                           yFract="0.31723231"
                           z3="5.52829"
                           zFract="0.24912602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65856"
                           xFract="0.3189777"
                           y3="0.62443"
                           yFract="0.06961129"
                           z3="5.51942"
                           zFract="0.24863871"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92585"
                           xFract="0.31688287"
                           y3="2.86816"
                           yFract="0.31974172"
                           z3="5.67335"
                           zFract="0.24849239"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22769"
                           xFract="0.14178154"
                           y3="1.32461"
                           yFract="0.14766718"
                           z3="7.55018"
                           zFract="0.34734762"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50433"
                           xFract="0.14231366"
                           y3="3.53731"
                           yFract="0.39433839"
                           z3="7.72203"
                           zFract="0.34807107"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79575"
                           xFract="0.39298722"
                           y3="1.27121"
                           yFract="0.14171416"
                           z3="7.6582"
                           zFract="0.34511974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10782"
                           xFract="0.3949506"
                           y3="3.51981"
                           yFract="0.39238749"
                           z3="7.94431"
                           zFract="0.3510683"/>
                     <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="3.60489"
                           xFract="0.06431508"
                           y3="5.11695"
                           yFract="0.57043624"
                           z3="5.68424"
                           zFract="0.24906176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94246"
                           xFract="0.06904215"
                           y3="7.36017"
                           yFract="0.82050982"
                           z3="5.85807"
                           zFract="0.24965178"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21888"
                           xFract="0.31857561"
                           y3="5.08849"
                           yFract="0.56726353"
                           z3="5.83415"
                           zFract="0.24863479"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49911"
                           xFract="0.3175517"
                           y3="7.33546"
                           yFract="0.81775515"
                           z3="6.00381"
                           zFract="0.24918738"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80157"
                           xFract="0.14253252"
                           y3="5.79151"
                           yFract="0.64563601"
                           z3="7.84359"
                           zFract="0.34629461"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07135"
                           xFract="0.14230434"
                           y3="8.00596"
                           yFract="0.89250232"
                           z3="8.09164"
                           zFract="0.35062772"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37623"
                           xFract="0.39142693"
                           y3="5.79122"
                           yFract="0.64560369"
                           z3="7.96921"
                           zFract="0.34478881"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69404"
                           xFract="0.39558832"
                           y3="8.01023"
                           yFract="0.89297834"
                           z3="8.16189"
                           zFract="0.34636505"/>
                     <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="6.25397"
                           xFract="0.56990566"
                           y3="0.62364"
                           yFract="0.06952322"
                           z3="5.70057"
                           zFract="0.24969209"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52357"
                           xFract="0.56861443"
                           y3="2.85692"
                           yFract="0.31848869"
                           z3="5.88927"
                           zFract="0.25119595"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79405"
                           xFract="0.81633647"
                           y3="0.60752"
                           yFract="0.06772617"
                           z3="5.86345"
                           zFract="0.2500693"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1026"
                           xFract="0.81678843"
                           y3="2.87721"
                           yFract="0.32075062"
                           z3="6.01036"
                           zFract="0.24942958"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40043"
                           xFract="0.64424818"
                           y3="1.28056"
                           yFract="0.14275649"
                           z3="8.00548"
                           zFract="0.3539624"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69591"
                           xFract="0.64457013"
                           y3="3.52984"
                           yFract="0.39350564"
                           z3="8.12415"
                           zFract="0.35206297"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01216"
                           xFract="0.89606624"
                           y3="1.29215"
                           yFract="0.14404854"
                           z3="7.9553"
                           zFract="0.3440409"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25822"
                           xFract="0.89172375"
                           y3="3.5394"
                           yFract="0.39457138"
                           z3="8.16313"
                           zFract="0.34649132"/>
                     <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="8.82993"
                           xFract="0.57091379"
                           y3="5.08953"
                           yFract="0.56737947"
                           z3="6.03321"
                           zFract="0.25048444"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07999"
                           xFract="0.56657979"
                           y3="7.34359"
                           yFract="0.81866149"
                           z3="6.16118"
                           zFract="0.24914658"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39121"
                           xFract="0.81691941"
                           y3="5.11797"
                           yFract="0.57054995"
                           z3="6.19483"
                           zFract="0.25066665"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69882"
                           xFract="0.82026364"
                           y3="7.33394"
                           yFract="0.81758571"
                           z3="6.33982"
                           zFract="0.25002883"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94413"
                           xFract="0.64041422"
                           y3="5.77749"
                           yFract="0.64407307"
                           z3="8.25835"
                           zFract="0.35103487"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27699"
                           xFract="0.64267523"
                           y3="8.05692"
                           yFract="0.89818333"
                           z3="8.29164"
                           zFract="0.3449516"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52261"
                           xFract="0.88884826"
                           y3="5.79214"
                           yFract="0.64570625"
                           z3="8.45945"
                           zFract="0.35305195"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8467"
                           xFract="0.89316468"
                           y3="8.01929"
                           yFract="0.89398834"
                           z3="8.52841"
                           zFract="0.34876312"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.26145"
                           xFract="0.03096487"
                           y3="6.86041"
                           yFract="0.76479671"
                           z3="9.99027"
                           zFract="0.44728303"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.42739"
                           xFract="0.2317975"
                           y3="8.75487"
                           yFract="0.97599061"
                           z3="10.13883"
                           zFract="0.44198826"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.86687"
                           xFract="0.48945548"
                           y3="4.8800"
                           yFract="0.54402112"
                           z3="10.13004"
                           zFract="0.44677715"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.89553"
                           xFract="0.66964569"
                           y3="6.90722"
                           yFract="0.77001507"
                           z3="10.36038"
                           zFract="0.44551267"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="9.04765"
                           xFract="0.79177775"
                           y3="1.49122"
                           yFract="0.16624081"
                           z3="10.10111"
                           zFract="0.44766559"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.33854"
                           xFract="0.99418602"
                           y3="3.57481"
                           yFract="0.39851888"
                           z3="10.35106"
                           zFract="0.44647491"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="5.54845"
                           xFract="0.43534222"
                           y3="1.81873"
                           yFract="0.20275154"
                           z3="9.88247"
                           zFract="0.44690681"/>
                     <atom elementType="H"
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                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.05311"
                           xFract="0.06770062"
                           y3="0.61403"
                           yFract="0.0684519"
                           z3="5.36646"
                           zFract="0.24896213"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34891"
                           xFract="0.06905416"
                           y3="2.84529"
                           yFract="0.31719218"
                           z3="5.52812"
                           zFract="0.24911884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65844"
                           xFract="0.31895721"
                           y3="0.62459"
                           yFract="0.06962913"
                           z3="5.51926"
                           zFract="0.24863124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92597"
                           xFract="0.3169028"
                           y3="2.86801"
                           yFract="0.319725"
                           z3="5.67321"
                           zFract="0.24848569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22773"
                           xFract="0.1418054"
                           y3="1.32425"
                           yFract="0.14762704"
                           z3="7.55072"
                           zFract="0.34737357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50475"
                           xFract="0.14237814"
                           y3="3.53688"
                           yFract="0.39429045"
                           z3="7.72181"
                           zFract="0.3480602"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79586"
                           xFract="0.39300008"
                           y3="1.27117"
                           yFract="0.1417097"
                           z3="7.6584"
                           zFract="0.34512892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10761"
                           xFract="0.39495695"
                           y3="3.51933"
                           yFract="0.39233398"
                           z3="7.94444"
                           zFract="0.35107584"/>
                     <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="3.60486"
                           xFract="0.06432384"
                           y3="5.11674"
                           yFract="0.57041283"
                           z3="5.68436"
                           zFract="0.24906786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94246"
                           xFract="0.06905992"
                           y3="7.35985"
                           yFract="0.82047415"
                           z3="5.85799"
                           zFract="0.24964854"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21883"
                           xFract="0.31857966"
                           y3="5.08833"
                           yFract="0.56724569"
                           z3="5.83422"
                           zFract="0.2486385"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49931"
                           xFract="0.3175777"
                           y3="7.33534"
                           yFract="0.81774178"
                           z3="6.00346"
                           zFract="0.2491705"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80195"
                           xFract="0.14261368"
                           y3="5.79071"
                           yFract="0.64554683"
                           z3="7.84372"
                           zFract="0.34630098"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07166"
                           xFract="0.14233208"
                           y3="8.0060"
                           yFract="0.89250678"
                           z3="8.09114"
                           zFract="0.35060319"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37622"
                           xFract="0.39143207"
                           y3="5.79111"
                           yFract="0.64559142"
                           z3="7.96935"
                           zFract="0.34479562"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6940"
                           xFract="0.39557224"
                           y3="8.01045"
                           yFract="0.89300286"
                           z3="8.1616"
                           zFract="0.34635112"/>
                     <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="6.25396"
                           xFract="0.56989525"
                           y3="0.62381"
                           yFract="0.06954218"
                           z3="5.70048"
                           zFract="0.24968759"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52361"
                           xFract="0.56861774"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.88938"
                           zFract="0.251201"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79387"
                           xFract="0.81631907"
                           y3="0.60752"
                           yFract="0.06772617"
                           z3="5.86331"
                           zFract="0.25006322"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10242"
                           xFract="0.81677991"
                           y3="2.87705"
                           yFract="0.32073278"
                           z3="6.01043"
                           zFract="0.24943367"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40059"
                           xFract="0.64426531"
                           y3="1.28053"
                           yFract="0.14275315"
                           z3="8.00535"
                           zFract="0.35395586"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69583"
                           xFract="0.64459627"
                           y3="3.52923"
                           yFract="0.39343763"
                           z3="8.12473"
                           zFract="0.35209157"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0120"
                           xFract="0.8960541"
                           y3="1.29209"
                           yFract="0.14404185"
                           z3="7.95551"
                           zFract="0.34405136"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2584"
                           xFract="0.89176392"
                           y3="3.53899"
                           yFract="0.39452568"
                           z3="8.16303"
                           zFract="0.34648677"/>
                     <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="8.82997"
                           xFract="0.57092043"
                           y3="5.08948"
                           yFract="0.56737389"
                           z3="6.03339"
                           zFract="0.25049289"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08024"
                           xFract="0.5666084"
                           y3="7.34351"
                           yFract="0.81865257"
                           z3="6.16094"
                           zFract="0.24913467"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39148"
                           xFract="0.81695773"
                           y3="5.11775"
                           yFract="0.57052543"
                           z3="6.19489"
                           zFract="0.25066907"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69887"
                           xFract="0.82027403"
                           y3="7.33384"
                           yFract="0.81757456"
                           z3="6.33968"
                           zFract="0.25002225"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94428"
                           xFract="0.64044372"
                           y3="5.77722"
                           yFract="0.64404297"
                           z3="8.25796"
                           zFract="0.3510165"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27698"
                           xFract="0.6426787"
                           y3="8.05684"
                           yFract="0.89817441"
                           z3="8.2916"
                           zFract="0.34494987"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52285"
                           xFract="0.88887812"
                           y3="5.79202"
                           yFract="0.64569287"
                           z3="8.45927"
                           zFract="0.35304297"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84688"
                           xFract="0.89317486"
                           y3="8.01942"
                           yFract="0.89400284"
                           z3="8.52818"
                           zFract="0.34875154"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.26092"
                           xFract="0.03092307"
                           y3="6.86024"
                           yFract="0.76477775"
                           z3="9.99008"
                           zFract="0.44727589"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.42704"
                           xFract="0.23182087"
                           y3="8.75384"
                           yFract="0.97587578"
                           z3="10.13889"
                           zFract="0.44199382"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.86743"
                           xFract="0.48951849"
                           y3="4.87984"
                           yFract="0.54400328"
                           z3="10.13001"
                           zFract="0.44677439"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.89356"
                           xFract="0.66947526"
                           y3="6.90686"
                           yFract="0.76997494"
                           z3="10.36001"
                           zFract="0.44550151"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="9.04806"
                           xFract="0.79182682"
                           y3="1.49105"
                           yFract="0.16622186"
                           z3="10.10093"
                           zFract="0.44765621"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.33912"
                           xFract="0.9942282"
                           y3="3.57506"
                           yFract="0.39854675"
                           z3="10.35104"
                           zFract="0.44647187"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr7Cu64">
                     <atomArray count="1 7 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4626.271999999997</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="72">-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="72">0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="72">-0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="72">-0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-98.04438698</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-97.98962467</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-98.02613287</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1866</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3429606E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05311"
                        xFract="0.06771006"
                        y3="0.61386"
                        yFract="0.06843295"
                        z3="5.36643"
                        zFract="0.248961"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34879"
                        xFract="0.06905034"
                        y3="2.84515"
                        yFract="0.31717657"
                        z3="5.52819"
                        zFract="0.24912272"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65837"
                        xFract="0.31895767"
                        y3="0.62446"
                        yFract="0.06961464"
                        z3="5.51911"
                        zFract="0.24862459"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92591"
                        xFract="0.31690255"
                        y3="2.86791"
                        yFract="0.31971385"
                        z3="5.67313"
                        zFract="0.24848226"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22773"
                        xFract="0.14180429"
                        y3="1.32427"
                        yFract="0.14762927"
                        z3="7.55092"
                        zFract="0.34738297"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50475"
                        xFract="0.14239257"
                        y3="3.53662"
                        yFract="0.39426147"
                        z3="7.7217"
                        zFract="0.34805545"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79567"
                        xFract="0.39299171"
                        y3="1.27099"
                        yFract="0.14168963"
                        z3="7.65811"
                        zFract="0.34511609"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10787"
                        xFract="0.3949943"
                        y3="3.51911"
                        yFract="0.39230946"
                        z3="7.94452"
                        zFract="0.35107923"/>
                  <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="3.60474"
                        xFract="0.06431612"
                        y3="5.11667"
                        yFract="0.57040503"
                        z3="5.68406"
                        zFract="0.24905418"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.94246"
                        xFract="0.06906658"
                        y3="7.35973"
                        yFract="0.82046077"
                        z3="5.85792"
                        zFract="0.24964544"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21903"
                        xFract="0.3186051"
                        y3="5.08822"
                        yFract="0.56723343"
                        z3="5.83412"
                        zFract="0.24863339"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.49931"
                        xFract="0.31757825"
                        y3="7.33533"
                        yFract="0.81774066"
                        z3="6.00322"
                        zFract="0.24915921"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80216"
                        xFract="0.14265008"
                        y3="5.79042"
                        yFract="0.6455145"
                        z3="7.8437"
                        zFract="0.34629991"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.07174"
                        xFract="0.14235036"
                        y3="8.00581"
                        yFract="0.8924856"
                        z3="8.0908"
                        zFract="0.35058724"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37636"
                        xFract="0.39145671"
                        y3="5.79091"
                        yFract="0.64556913"
                        z3="7.96946"
                        zFract="0.34480074"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.69399"
                        xFract="0.39558182"
                        y3="8.01026"
                        yFract="0.89298168"
                        z3="8.16168"
                        zFract="0.34635524"/>
                  <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="6.25406"
                        xFract="0.56990825"
                        y3="0.62375"
                        yFract="0.06953549"
                        z3="5.70044"
                        zFract="0.24968551"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52361"
                        xFract="0.56861718"
                        y3="2.85694"
                        yFract="0.31849092"
                        z3="5.88948"
                        zFract="0.2512057"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.79385"
                        xFract="0.81631602"
                        y3="0.60754"
                        yFract="0.0677284"
                        z3="5.86321"
                        zFract="0.25005853"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10249"
                        xFract="0.81679557"
                        y3="2.87689"
                        yFract="0.32071494"
                        z3="6.01054"
                        zFract="0.24943892"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.40065"
                        xFract="0.64427334"
                        y3="1.28049"
                        yFract="0.14274869"
                        z3="8.00527"
                        zFract="0.35395198"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.69577"
                        xFract="0.64460102"
                        y3="3.52904"
                        yFract="0.39341645"
                        z3="8.12501"
                        zFract="0.35210526"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="10.01189"
                        xFract="0.89604402"
                        y3="1.29208"
                        yFract="0.14404074"
                        z3="7.95564"
                        zFract="0.34405782"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.25864"
                        xFract="0.891796"
                        y3="3.53883"
                        yFract="0.39450784"
                        z3="8.16335"
                        zFract="0.34650143"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953"
                        xFract="0.66843401"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.90692"
                        zFract="0.05000395"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782"
                        xFract="0.66843411"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="2.0652"
                        zFract="0.05000409"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.9458"
                        xFract="0.91843459"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="2.0652"
                        zFract="0.05000408"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408"
                        xFract="0.91843372"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="2.22348"
                        zFract="0.05000424"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52189"
                        xFract="0.74343333"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="4.1228"
                        zFract="0.15000418"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81018"
                        xFract="0.74343343"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.28107"
                        zFract="0.15000385"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815"
                        xFract="0.99343294"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="4.28107"
                        zFract="0.15000386"/>
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
