<?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">2025-08-19T15:52:56.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05845657"
                        xFract="0.06836819"
                        y3="0.61131531"
                        yFract="0.06814927"
                        z3="5.40791682"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35361058"
                        xFract="0.06888624"
                        y3="2.85649641"
                        yFract="0.31844147"
                        z3="5.48325348"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64469519"
                        xFract="0.31835539"
                        y3="0.61150162"
                        yFract="0.06817004"
                        z3="5.56820228"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93974626"
                        xFract="0.31887415"
                        y3="2.85649076"
                        yFract="0.31844084"
                        z3="5.64167364"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21751374"
                        xFract="0.14407844"
                        y3="1.26553357"
                        yFract="0.14108135"
                        z3="7.65928654"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51586063"
                        xFract="0.14469196"
                        y3="3.5145534"
                        yFract="0.39180149"
                        z3="7.6939048"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80511753"
                        xFract="0.39420289"
                        y3="1.26562471"
                        yFract="0.14109151"
                        z3="7.81766022"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10193008"
                        xFract="0.39471824"
                        y3="3.5137415"
                        yFract="0.39171098"
                        z3="7.85504381"
                        zFract="0.34688657"/>
                  <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="3.63503457"
                        xFract="0.06836819"
                        y3="5.09643531"
                        yFract="0.56814927"
                        z3="5.72447082"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93018858"
                        xFract="0.06888624"
                        y3="7.34161641"
                        yFract="0.81844147"
                        z3="5.79980748"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22127319"
                        xFract="0.31835539"
                        y3="5.09662162"
                        yFract="0.56817004"
                        z3="5.88475628"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51632426"
                        xFract="0.31887415"
                        y3="7.34161076"
                        yFract="0.81844084"
                        z3="5.95822764"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79409174"
                        xFract="0.14407844"
                        y3="5.75065357"
                        yFract="0.64108135"
                        z3="7.97584054"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.09243863"
                        xFract="0.14469196"
                        y3="7.9996734"
                        yFract="0.89180149"
                        z3="8.0104588"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38169553"
                        xFract="0.39420289"
                        y3="5.75074471"
                        yFract="0.64109151"
                        z3="8.13421422"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67850808"
                        xFract="0.39471824"
                        y3="7.9988615"
                        yFract="0.89171098"
                        z3="8.17159781"
                        zFract="0.34688657"/>
                  <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"
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                        y3="0.61131531"
                        yFract="0.06814927"
                        z3="5.72447082"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52613858"
                        xFract="0.56888624"
                        y3="2.85649641"
                        yFract="0.31844147"
                        z3="5.79980748"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81722319"
                        xFract="0.81835539"
                        y3="0.61150162"
                        yFract="0.06817004"
                        z3="5.88475628"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.11227426"
                        xFract="0.81887415"
                        y3="2.85649076"
                        yFract="0.31844084"
                        z3="5.95822764"
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                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39004174"
                        xFract="0.64407844"
                        y3="1.26553357"
                        yFract="0.14108135"
                        z3="7.97584054"
                        zFract="0.35261998"/>
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                        id="a47"
                        x3="9.97764553"
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                        y3="1.26562471"
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                        z3="8.13421422"
                        zFract="0.35262052"/>
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                        id="a48"
                        x3="11.27445808"
                        xFract="0.89471824"
                        y3="3.5137415"
                        yFract="0.39171098"
                        z3="8.17159781"
                        zFract="0.34688657"/>
                  <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"/>
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                        id="a52"
                        x3="14.23408484"
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                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
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                        id="a53"
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                        y3="6.66877692"
                        yFract="0.7434335"
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                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
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                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
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                        id="a57"
                        x3="8.80756257"
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                        y3="5.09643531"
                        yFract="0.56814927"
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                        id="a58"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39380119"
                        xFract="0.81835539"
                        y3="5.09662162"
                        yFract="0.56817004"
                        z3="6.20131028"
                        zFract="0.25100037"/>
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                        id="a60"
                        x3="12.68885226"
                        xFract="0.81887415"
                        y3="7.34161076"
                        yFract="0.81844084"
                        z3="6.27478164"
                        zFract="0.24697825"/>
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                        id="a61"
                        x3="9.96661974"
                        xFract="0.64407844"
                        y3="5.75065357"
                        yFract="0.64108135"
                        z3="8.29239454"
                        zFract="0.35261998"/>
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                        id="a62"
                        x3="11.26496663"
                        xFract="0.64469196"
                        y3="7.9996734"
                        yFract="0.89180149"
                        z3="8.3270128"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55422353"
                        xFract="0.89420289"
                        y3="5.75074471"
                        yFract="0.64109151"
                        z3="8.45076822"
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                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a62 a71" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a71" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a64 a72" order="S"/>
               </bondArray>
               <formula concise="H8BrCu64">
                  <atomArray count="8 1 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4146.847999999995</scalar>
               </property>
            </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">719.0000</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 H 15Jun2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="3">Cu H Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 1.000 79.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 1.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 8 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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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.3">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.05846"
                           xFract="0.06836271"
                           y3="0.61142"
                           yFract="0.06816094"
                           z3="5.40766"
                           zFract="0.25089362"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35375"
                           xFract="0.06888175"
                           y3="2.85682"
                           yFract="0.31847754"
                           z3="5.48362"
                           zFract="0.24698746"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64461"
                           xFract="0.31836335"
                           y3="0.61121"
                           yFract="0.06813753"
                           z3="5.56779"
                           zFract="0.25098166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93975"
                           xFract="0.31886622"
                           y3="2.85664"
                           yFract="0.31845748"
                           z3="5.64195"
                           zFract="0.24699102"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21782"
                           xFract="0.1441038"
                           y3="1.26561"
                           yFract="0.14108987"
                           z3="7.65961"
                           zFract="0.35263422"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51595"
                           xFract="0.14469412"
                           y3="3.51467"
                           yFract="0.39181449"
                           z3="7.69705"
                           zFract="0.34689755"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80518"
                           xFract="0.39424973"
                           y3="1.26489"
                           yFract="0.14100961"
                           z3="7.8175"
                           zFract="0.35261401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10111"
                           xFract="0.39462017"
                           y3="3.51408"
                           yFract="0.39174872"
                           z3="7.85921"
                           zFract="0.34708481"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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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"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63498"
                           xFract="0.06836265"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.72422"
                           zFract="0.25089423"/>
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                           id="a26"
                           x3="4.93009"
                           xFract="0.06890594"
                           y3="7.34109"
                           yFract="0.81838279"
                           z3="5.80025"
                           zFract="0.24699315"/>
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                           id="a27"
                           x3="6.2214"
                           xFract="0.31836885"
                           y3="5.0966"
                           yFract="0.56816763"
                           z3="5.88445"
                           zFract="0.2509856"/>
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                           id="a28"
                           x3="7.5164"
                           xFract="0.31887652"
                           y3="7.3417"
                           yFract="0.81845079"
                           z3="5.95806"
                           zFract="0.24696998"/>
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                           xFract="0.14413758"
                           y3="5.74922"
                           yFract="0.64092154"
                           z3="7.98066"
                           zFract="0.35285022"/>
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                           x3="6.09242"
                           xFract="0.14473089"
                           y3="7.99894"
                           yFract="0.89171973"
                           z3="8.0113"
                           zFract="0.34679065"/>
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                           xFract="0.39422166"
                           y3="5.75125"
                           yFract="0.64114784"
                           z3="8.13432"
                           zFract="0.35262327"/>
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                           x3="8.67837"
                           xFract="0.39470831"
                           y3="7.9988"
                           yFract="0.89170412"
                           z3="8.17212"
                           zFract="0.34691169"/>
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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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                           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"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.23111"
                           xFract="0.56839283"
                           y3="0.61109"
                           yFract="0.06812415"
                           z3="5.72412"
                           zFract="0.25088938"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52574"
                           xFract="0.56882808"
                           y3="2.85685"
                           yFract="0.31848089"
                           z3="5.80028"
                           zFract="0.24699396"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81731"
                           xFract="0.81836609"
                           y3="0.61146"
                           yFract="0.0681654"
                           z3="5.88445"
                           zFract="0.25098575"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11229"
                           xFract="0.8188746"
                           y3="2.85651"
                           yFract="0.31844298"
                           z3="5.95805"
                           zFract="0.2469698"/>
                     <atom elementType="Cu"
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                           x3="7.38973"
                           xFract="0.6440485"
                           y3="1.26553"
                           yFract="0.14108095"
                           z3="7.9761"
                           zFract="0.35263312"/>
                     <atom elementType="Cu"
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                           x3="8.68842"
                           xFract="0.64470296"
                           y3="3.51441"
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.5">
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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"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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"/>
                     <atom elementType="Cu"
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                           x3="1.05846"
                           xFract="0.06831273"
                           y3="0.61232"
                           yFract="0.06826127"
                           z3="5.40539"
                           zFract="0.25078508"/>
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                           id="a10"
                           x3="2.35503"
                           xFract="0.06884444"
                           y3="2.85972"
                           yFract="0.31880083"
                           z3="5.48691"
                           zFract="0.24713404"/>
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                           id="a11"
                           x3="3.64381"
                           xFract="0.31842929"
                           y3="0.60863"
                           yFract="0.06784991"
                           z3="5.56404"
                           zFract="0.25081147"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93979"
                           xFract="0.31879568"
                           y3="2.85798"
                           yFract="0.31860686"
                           z3="5.64448"
                           zFract="0.24710796"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22055"
                           xFract="0.14432993"
                           y3="1.26629"
                           yFract="0.14116568"
                           z3="7.66252"
                           zFract="0.35276241"/>
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                           x3="3.51674"
                           xFract="0.14471052"
                           y3="3.51575"
                           yFract="0.39193489"
                           z3="7.72539"
                           zFract="0.34822969"/>
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                           id="a15"
                           x3="4.80576"
                           xFract="0.39467396"
                           y3="1.25826"
                           yFract="0.14027049"
                           z3="7.81606"
                           zFract="0.35255552"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09369"
                           xFract="0.39373133"
                           y3="3.51717"
                           yFract="0.39209319"
                           z3="7.89668"
                           zFract="0.34886775"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63448"
                           xFract="0.06831266"
                           y3="5.09647"
                           yFract="0.56815314"
                           z3="5.72196"
                           zFract="0.25078907"/>
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                           xFract="0.06908907"
                           y3="7.33633"
                           yFract="0.81785214"
                           z3="5.80423"
                           zFract="0.24719118"/>
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                           x3="6.2225"
                           xFract="0.3184874"
                           y3="5.09638"
                           yFract="0.5681431"
                           z3="5.88167"
                           zFract="0.25085172"/>
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                           xFract="0.31889618"
                           y3="7.34246"
                           yFract="0.81853551"
                           z3="5.9566"
                           zFract="0.24689802"/>
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                           x3="4.79194"
                           xFract="0.14466585"
                           y3="5.73633"
                           yFract="0.63948456"
                           z3="8.0240"
                           zFract="0.35492081"/>
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                           xFract="0.14507944"
                           y3="7.99235"
                           yFract="0.89098508"
                           z3="8.01889"
                           zFract="0.34716004"/>
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                           xFract="0.39439113"
                           y3="5.75584"
                           yFract="0.64165953"
                           z3="8.13531"
                           zFract="0.35264961"/>
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                           xFract="0.39462273"
                           y3="7.9982"
                           yFract="0.89163724"
                           z3="8.17677"
                           zFract="0.34713549"/>
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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"
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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="6.23225"
                           xFract="0.56861409"
                           y3="0.60909"
                           yFract="0.06790119"
                           z3="5.72093"
                           zFract="0.25073903"/>
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                           id="a42"
                           x3="7.52212"
                           xFract="0.56829934"
                           y3="2.86007"
                           yFract="0.31883985"
                           z3="5.80456"
                           zFract="0.24720083"/>
                     <atom elementType="Cu"
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                           x3="8.81814"
                           xFract="0.81846687"
                           y3="0.61109"
                           yFract="0.06812415"
                           z3="5.88165"
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                           x3="2.61043"
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                           zFract="0.05000401"/>
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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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"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.05847"
                           xFract="0.06824706"
                           y3="0.61352"
                           yFract="0.06839505"
                           z3="5.40235"
                           zFract="0.25063972"/>
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                           xFract="0.06879442"
                           y3="2.86358"
                           yFract="0.31923115"
                           z3="5.4913"
                           zFract="0.24732968"/>
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                           xFract="0.31851799"
                           y3="0.60517"
                           yFract="0.06746419"
                           z3="5.55905"
                           zFract="0.25058506"/>
                     <atom elementType="Cu"
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                           xFract="0.31870056"
                           y3="2.85978"
                           yFract="0.31880752"
                           z3="5.64785"
                           zFract="0.2472637"/>
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                           xFract="0.14463167"
                           y3="1.26721"
                           yFract="0.14126824"
                           z3="7.6664"
                           zFract="0.35293328"/>
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                           xFract="0.14473108"
                           y3="3.51719"
                           yFract="0.39209542"
                           z3="7.76318"
                           zFract="0.35000607"/>
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                           xFract="0.39523929"
                           y3="1.24942"
                           yFract="0.13928501"
                           z3="7.81415"
                           zFract="0.352478"/>
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                           xFract="0.39254749"
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                           yFract="0.39255248"
                           z3="7.94665"
                           zFract="0.35124544"/>
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                           xFract="0.16843382"
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                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06824622"
                           y3="5.0965"
                           yFract="0.56815648"
                           z3="5.71896"
                           zFract="0.2506495"/>
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                           x3="4.92812"
                           xFract="0.06933246"
                           y3="7.32998"
                           yFract="0.81714425"
                           z3="5.80955"
                           zFract="0.24745588"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22398"
                           xFract="0.31864656"
                           y3="5.09609"
                           yFract="0.56811078"
                           z3="5.87797"
                           zFract="0.25067348"/>
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                           id="a28"
                           x3="7.51791"
                           xFract="0.31892308"
                           y3="7.34349"
                           yFract="0.81865034"
                           z3="5.95464"
                           zFract="0.24680138"/>
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                           x3="4.78937"
                           xFract="0.14537144"
                           y3="5.71915"
                           yFract="0.63756934"
                           z3="8.08179"
                           zFract="0.35768169"/>
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                           id="a30"
                           x3="6.0920"
                           xFract="0.14554436"
                           y3="7.98356"
                           yFract="0.89000517"
                           z3="8.0290"
                           zFract="0.3476521"/>
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                           xFract="0.39461677"
                           y3="5.76196"
                           yFract="0.64234179"
                           z3="8.13662"
                           zFract="0.35268428"/>
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                           xFract="0.39450862"
                           y3="7.9974"
                           yFract="0.89154805"
                           z3="8.18298"
                           zFract="0.34743436"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.56890887"
                           y3="0.60641"
                           yFract="0.06760243"
                           z3="5.71669"
                           zFract="0.25053923"/>
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                           xFract="0.56759519"
                           y3="2.86436"
                           yFract="0.3193181"
                           z3="5.81027"
                           zFract="0.24747679"/>
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                           xFract="0.81860041"
                           y3="0.6106"
                           yFract="0.06806953"
                           z3="5.87793"
                           zFract="0.2506742"/>
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                           x3="10.11256"
                           xFract="0.8188796"
                           y3="2.85689"
                           yFract="0.31848535"
                           z3="5.9544"
                           zFract="0.24679629"/>
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                           xFract="0.64342037"
                           y3="1.26537"
                           yFract="0.14106312"
                           z3="7.98154"
                           zFract="0.3529089"/>
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                           xFract="0.64492601"
                           y3="3.51149"
                           yFract="0.39145998"
                           z3="8.01727"
                           zFract="0.34707406"/>
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                           xFract="0.89423672"
                           y3="1.26518"
                           yFract="0.14104193"
                           z3="8.13393"
                           zFract="0.35260759"/>
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                           xFract="0.89466794"
                           y3="3.51103"
                           yFract="0.3914087"
                           z3="8.17793"
                           zFract="0.34719566"/>
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                           z3="1.90692"
                           zFract="0.05000395"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           y3="5.99601"
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                           z3="2.22348"
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                           yFract="0.74343384"
                           z3="4.28107"
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                           y3="8.91134"
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                           yFract="0.81878746"
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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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"
                           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="1.05849"
                           xFract="0.06811572"
                           y3="0.61592"
                           yFract="0.0686626"
                           z3="5.39628"
                           zFract="0.25034945"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36014"
                           xFract="0.06869479"
                           y3="2.87131"
                           yFract="0.32009288"
                           z3="5.50007"
                           zFract="0.24772043"/>
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                           id="a11"
                           x3="3.64061"
                           xFract="0.31869526"
                           y3="0.59827"
                           yFract="0.06669498"
                           z3="5.54907"
                           zFract="0.25013218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93994"
                           xFract="0.31851142"
                           y3="2.86336"
                           yFract="0.31920662"
                           z3="5.65458"
                           zFract="0.24757475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23149"
                           xFract="0.14523529"
                           y3="1.26903"
                           yFract="0.14147113"
                           z3="7.67416"
                           zFract="0.35327509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51988"
                           xFract="0.14477415"
                           y3="3.52007"
                           yFract="0.39241648"
                           z3="7.83875"
                           zFract="0.35355829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80808"
                           xFract="0.39637036"
                           y3="1.23175"
                           yFract="0.13731517"
                           z3="7.81031"
                           zFract="0.35232199"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06403"
                           xFract="0.39017789"
                           y3="3.52953"
                           yFract="0.39347108"
                           z3="8.04658"
                           zFract="0.35600042"/>
                     <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"/>
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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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                           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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                           id="a24"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63247"
                           xFract="0.06811225"
                           y3="5.09658"
                           yFract="0.5681654"
                           z3="5.71294"
                           zFract="0.25036939"/>
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                           x3="4.92587"
                           xFract="0.06982021"
                           y3="7.31728"
                           yFract="0.81572845"
                           z3="5.82017"
                           zFract="0.24798431"/>
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                           x3="6.22693"
                           xFract="0.31896449"
                           y3="5.0955"
                           yFract="0.568045"
                           z3="5.87056"
                           zFract="0.25031657"/>
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                           xFract="0.3189755"
                           y3="7.34554"
                           yFract="0.81887887"
                           z3="5.95073"
                           zFract="0.24660864"/>
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                           xFract="0.1467807"
                           y3="5.68479"
                           yFract="0.6337389"
                           z3="8.19737"
                           zFract="0.36320352"/>
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                           xFract="0.14647364"
                           y3="7.96599"
                           yFract="0.88804647"
                           z3="8.04922"
                           zFract="0.34863619"/>
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                           xFract="0.39506804"
                           y3="5.7742"
                           yFract="0.6437063"
                           z3="8.13925"
                           zFract="0.35275408"/>
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                           xFract="0.39427889"
                           y3="7.99581"
                           yFract="0.8913708"
                           z3="8.19539"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           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="6.23679"
                           xFract="0.56949886"
                           y3="0.60106"
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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"
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                           z3="1.27381"
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                           xFract="0.16843372"
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                           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"/>
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                           id="a4"
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                           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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                           id="a6"
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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"/>
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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="1.05848"
                           xFract="0.0682086"
                           y3="0.61423"
                           yFract="0.0684742"
                           z3="5.40054"
                           zFract="0.25055316"/>
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                           id="a10"
                           x3="2.35775"
                           xFract="0.06876474"
                           y3="2.86589"
                           yFract="0.31948866"
                           z3="5.49392"
                           zFract="0.24744641"/>
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                           id="a11"
                           x3="3.6421"
                           xFract="0.31857052"
                           y3="0.60311"
                           yFract="0.06723454"
                           z3="5.55607"
                           zFract="0.25044984"/>
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                           xFract="0.31864404"
                           y3="2.86085"
                           yFract="0.31892681"
                           z3="5.64986"
                           zFract="0.2473566"/>
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                           xFract="0.14481145"
                           y3="1.26775"
                           yFract="0.14132844"
                           z3="7.66872"
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                           xFract="0.14474422"
                           y3="3.51805"
                           yFract="0.39219129"
                           z3="7.78574"
                           zFract="0.35106651"/>
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                           xFract="0.39557641"
                           y3="1.24415"
                           yFract="0.13869752"
                           z3="7.8130"
                           zFract="0.35243125"/>
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                           xFract="0.3918396"
                           y3="3.52375"
                           yFract="0.39282672"
                           z3="7.97648"
                           zFract="0.35266486"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
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                           xFract="0.06820645"
                           y3="5.09652"
                           yFract="0.56815871"
                           z3="5.71716"
                           zFract="0.25056575"/>
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                           id="a26"
                           x3="4.92745"
                           xFract="0.06947872"
                           y3="7.32618"
                           yFract="0.81672062"
                           z3="5.81272"
                           zFract="0.24761362"/>
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                           id="a27"
                           x3="6.22486"
                           xFract="0.31874162"
                           y3="5.09591"
                           yFract="0.56809071"
                           z3="5.87576"
                           zFract="0.25056704"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51842"
                           xFract="0.3189385"
                           y3="7.3441"
                           yFract="0.81871834"
                           z3="5.95347"
                           zFract="0.24674372"/>
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                           id="a29"
                           x3="4.78783"
                           xFract="0.14579233"
                           y3="5.70889"
                           yFract="0.63642556"
                           z3="8.1163"
                           zFract="0.3593304"/>
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                           id="a30"
                           x3="6.09185"
                           xFract="0.14582084"
                           y3="7.97832"
                           yFract="0.88942102"
                           z3="8.03504"
                           zFract="0.34794606"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39592"
                           xFract="0.39475241"
                           y3="5.76561"
                           yFract="0.64274869"
                           z3="8.13741"
                           zFract="0.35270533"/>
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                           x3="8.67452"
                           xFract="0.39443999"
                           y3="7.99693"
                           yFract="0.89149566"
                           z3="8.18668"
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                           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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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="0.60481"
                           yFract="0.06742406"
                           z3="5.71416"
                           zFract="0.25041999"/>
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                           xFract="0.56717367"
                           y3="2.86692"
                           yFract="0.31960349"
                           z3="5.81368"
                           zFract="0.24764164"/>
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                           xFract="0.81868087"
                           y3="0.6103"
                           yFract="0.06803608"
                           z3="5.8757"
                           zFract="0.25056765"/>
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                           x3="10.11265"
                           xFract="0.81888108"
                           y3="2.85702"
                           yFract="0.31849984"
                           z3="5.95316"
                           zFract="0.24673734"/>
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                           xFract="0.64320621"
                           y3="1.26531"
                           yFract="0.14105643"
                           z3="7.9834"
                           zFract="0.35300319"/>
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                           id="a46"
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                           xFract="0.64500225"
                           y3="3.5105"
                           yFract="0.39134962"
                           z3="8.01948"
                           zFract="0.34717928"/>
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                           yFract="0.14102633"
                           z3="8.13383"
                           zFract="0.35260302"/>
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                           z3="2.0652"
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                           y3="8.91134"
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                           z3="4.43935"
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8BrCu64">
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                     <scalar units="unit:dalton">4146.847999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.05829"
                           xFract="0.06829296"
                           y3="0.61238"
                           yFract="0.06826796"
                           z3="5.40388"
                           zFract="0.25071428"/>
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                           x3="2.36104"
                           xFract="0.06901224"
                           y3="2.86716"
                           yFract="0.31963024"
                           z3="5.49961"
                           zFract="0.24770308"/>
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                           x3="3.64157"
                           xFract="0.31851041"
                           y3="0.60327"
                           yFract="0.06725238"
                           z3="5.55615"
                           zFract="0.25045488"/>
                     <atom elementType="Cu"
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                           x3="4.93945"
                           xFract="0.31850459"
                           y3="2.86263"
                           yFract="0.31912524"
                           z3="5.65936"
                           zFract="0.24780276"/>
                     <atom elementType="Cu"
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                           x3="2.21936"
                           xFract="0.14442148"
                           y3="1.26257"
                           yFract="0.14075097"
                           z3="7.66296"
                           zFract="0.3527928"/>
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                           x3="3.51349"
                           xFract="0.14404262"
                           y3="3.52212"
                           yFract="0.39264501"
                           z3="7.79409"
                           zFract="0.3514676"/>
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                           x3="4.8059"
                           xFract="0.39586476"
                           y3="1.23706"
                           yFract="0.13790712"
                           z3="7.80472"
                           zFract="0.35205584"/>
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                           id="a16"
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                           xFract="0.39189001"
                           y3="3.52843"
                           yFract="0.39334845"
                           z3="7.99147"
                           zFract="0.35335455"/>
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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"
                           zFract="0.1500039"/>
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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"
                           zFract="0.1500042"/>
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                           y3="5.09463"
                           yFract="0.56794801"
                           z3="5.7265"
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                           yFract="0.81636166"
                           z3="5.81835"
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                           xFract="0.31865193"
                           y3="5.09333"
                           yFract="0.56780309"
                           z3="5.88591"
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                           xFract="0.31884083"
                           y3="7.34424"
                           yFract="0.81873395"
                           z3="5.9544"
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                           y3="5.70614"
                           yFract="0.63611899"
                           z3="8.13075"
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                           z3="8.02415"
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                           yFract="0.64230054"
                           z3="8.12975"
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                           y3="7.99889"
                           yFract="0.89171416"
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                           y3="1.51089"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05805"
                           xFract="0.06839749"
                           y3="0.61008"
                           yFract="0.06801156"
                           z3="5.40799"
                           zFract="0.2509126"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36509"
                           xFract="0.0693171"
                           y3="2.86872"
                           yFract="0.31980415"
                           z3="5.50662"
                           zFract="0.2480193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64092"
                           xFract="0.31843702"
                           y3="0.60346"
                           yFract="0.06727356"
                           z3="5.55624"
                           zFract="0.25046068"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93893"
                           xFract="0.3183316"
                           y3="2.86484"
                           yFract="0.31937161"
                           z3="5.67108"
                           zFract="0.24835316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21072"
                           xFract="0.14394059"
                           y3="1.25619"
                           yFract="0.14003973"
                           z3="7.65587"
                           zFract="0.3524941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50742"
                           xFract="0.14317766"
                           y3="3.52713"
                           yFract="0.39320353"
                           z3="7.80439"
                           zFract="0.35196239"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80455"
                           xFract="0.39621905"
                           y3="1.22833"
                           yFract="0.13693391"
                           z3="7.7945"
                           zFract="0.35159245"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08506"
                           xFract="0.39195086"
                           y3="3.53421"
                           yFract="0.3939928"
                           z3="8.00993"
                           zFract="0.35420388"/>
                     <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="3.63597"
                           xFract="0.06868825"
                           y3="5.0923"
                           yFract="0.56768827"
                           z3="5.73802"
                           zFract="0.25154896"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92654"
                           xFract="0.06978947"
                           y3="7.3190"
                           yFract="0.8159202"
                           z3="5.82528"
                           zFract="0.24822044"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21947"
                           xFract="0.31854046"
                           y3="5.09015"
                           yFract="0.56744859"
                           z3="5.89842"
                           zFract="0.25166062"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51634"
                           xFract="0.31872078"
                           y3="7.3444"
                           yFract="0.81875178"
                           z3="5.95555"
                           zFract="0.2468473"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78329"
                           xFract="0.14569388"
                           y3="5.70276"
                           yFract="0.63574219"
                           z3="8.14856"
                           zFract="0.36087479"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08939"
                           xFract="0.1431108"
                           y3="8.02284"
                           yFract="0.8943841"
                           z3="8.01073"
                           zFract="0.3467326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40755"
                           xFract="0.39637528"
                           y3="5.75663"
                           yFract="0.6417476"
                           z3="8.12031"
                           zFract="0.35188051"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67518"
                           xFract="0.39426112"
                           y3="8.0013"
                           yFract="0.89198282"
                           z3="8.18813"
                           zFract="0.34767159"/>
                     <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="6.23526"
                           xFract="0.56914216"
                           y3="0.60482"
                           yFract="0.06742517"
                           z3="5.71404"
                           zFract="0.25041261"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50371"
                           xFract="0.56594722"
                           y3="2.87038"
                           yFract="0.31998921"
                           z3="5.82935"
                           zFract="0.24840557"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81916"
                           xFract="0.81876038"
                           y3="0.60758"
                           yFract="0.06773286"
                           z3="5.88195"
                           zFract="0.25086902"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11088"
                           xFract="0.81872998"
                           y3="2.85666"
                           yFract="0.31845971"
                           z3="5.9552"
                           zFract="0.24683924"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4029"
                           xFract="0.64602849"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97014"
                           zFract="0.35233537"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68613"
                           xFract="0.64450936"
                           y3="3.51391"
                           yFract="0.39172976"
                           z3="8.01943"
                           zFract="0.34718029"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97765"
                           xFract="0.89465172"
                           y3="1.25755"
                           yFract="0.14019134"
                           z3="8.12841"
                           zFract="0.35236033"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27394"
                           xFract="0.89466991"
                           y3="3.51371"
                           yFract="0.39170747"
                           z3="8.18059"
                           zFract="0.3473121"/>
                     <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="8.80992"
                           xFract="0.56870965"
                           y3="5.09439"
                           yFract="0.56792126"
                           z3="6.04121"
                           zFract="0.25091125"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10065"
                           xFract="0.56851746"
                           y3="7.34466"
                           yFract="0.81878077"
                           z3="6.11972"
                           zFract="0.24713035"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39107"
                           xFract="0.81822586"
                           y3="5.0942"
                           yFract="0.56790008"
                           z3="6.1990"
                           zFract="0.25090337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68523"
                           xFract="0.81823695"
                           y3="7.34678"
                           yFract="0.81901711"
                           z3="6.27087"
                           zFract="0.24679564"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96835"
                           xFract="0.64441082"
                           y3="5.74768"
                           yFract="0.64074986"
                           z3="8.29255"
                           zFract="0.35262728"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26125"
                           xFract="0.64425181"
                           y3="8.00113"
                           yFract="0.89196387"
                           z3="8.34403"
                           zFract="0.34756036"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53375"
                           xFract="0.89195587"
                           y3="5.75557"
                           yFract="0.64162943"
                           z3="8.43282"
                           zFract="0.35182529"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85099"
                           xFract="0.89390645"
                           y3="8.0134"
                           yFract="0.89333173"
                           z3="8.49224"
                           zFract="0.34705518"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.44905"
                           xFract="0.224662"
                           y3="1.95816"
                           yFract="0.21829516"
                           z3="8.57868"
                           zFract="0.39125863"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.06118"
                           xFract="0.47821075"
                           y3="1.93928"
                           yFract="0.21619043"
                           z3="8.73042"
                           zFract="0.39090731"/>
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                           x3="6.07516"
                           xFract="0.22143018"
                           y3="6.5877"
                           yFract="0.73439507"
                           z3="8.87437"
                           zFract="0.38989078"/>
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                           x3="8.62538"
                           xFract="0.47355576"
                           y3="6.48668"
                           yFract="0.72313338"
                           z3="9.09224"
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                           xFract="0.72279725"
                           y3="2.00654"
                           yFract="0.22368855"
                           z3="8.92114"
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                           xFract="0.97312457"
                           y3="2.00365"
                           yFract="0.22336638"
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                           xFract="0.72265853"
                           y3="6.49021"
                           yFract="0.72352691"
                           z3="9.24665"
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                           x3="13.76059"
                           xFract="0.96561312"
                           y3="6.56475"
                           yFract="0.73183661"
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                           x3="4.82371"
                           xFract="0.2281848"
                           y3="4.28763"
                           yFract="0.47798387"
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                  <formula concise="H8BrCu64">
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                     <scalar units="unit:dalton">4146.847999999995</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"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
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                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06825263"
                           y3="0.61194"
                           yFract="0.06821891"
                           z3="5.40435"
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                           xFract="0.06960724"
                           y3="2.86917"
                           yFract="0.31985432"
                           z3="5.51115"
                           zFract="0.24822273"/>
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                           xFract="0.31834044"
                           y3="0.60459"
                           yFract="0.06739953"
                           z3="5.55571"
                           zFract="0.25043481"/>
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                           xFract="0.31821386"
                           y3="2.86609"
                           yFract="0.31951096"
                           z3="5.68033"
                           zFract="0.24878865"/>
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                           yFract="0.14024485"
                           z3="7.65254"
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                           xFract="0.14270273"
                           y3="3.5216"
                           yFract="0.39258704"
                           z3="7.80556"
                           zFract="0.35205014"/>
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                           y3="1.22802"
                           yFract="0.13689935"
                           z3="7.78758"
                           zFract="0.35126672"/>
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                           xFract="0.39329308"
                           y3="3.52635"
                           yFract="0.39311657"
                           z3="8.01252"
                           zFract="0.35431209"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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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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                           z3="5.74828"
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                           yFract="0.81543749"
                           z3="5.82787"
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                           yFract="0.56720667"
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                           y3="7.34295"
                           yFract="0.81859014"
                           z3="5.9560"
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                           yFract="0.63863174"
                           z3="8.14234"
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                           yFract="0.89501061"
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                           y3="5.76144"
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                           z3="8.11455"
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                           y3="7.99904"
                           yFract="0.89173088"
                           z3="8.18821"
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                           yFract="0.41843362"
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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 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05669"
                           xFract="0.06793783"
                           y3="0.61599"
                           yFract="0.0686704"
                           z3="5.3964"
                           zFract="0.25036019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37549"
                           xFract="0.070243"
                           y3="2.87015"
                           yFract="0.31996357"
                           z3="5.52105"
                           zFract="0.24866727"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6398"
                           xFract="0.31812829"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.55455"
                           zFract="0.2503782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93734"
                           xFract="0.31795578"
                           y3="2.86884"
                           yFract="0.31981753"
                           z3="5.70054"
                           zFract="0.24974009"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20697"
                           xFract="0.14325268"
                           y3="1.26205"
                           yFract="0.140693"
                           z3="7.64527"
                           zFract="0.35199535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48165"
                           xFract="0.14166452"
                           y3="3.50952"
                           yFract="0.39124037"
                           z3="7.80813"
                           zFract="0.3522425"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80451"
                           xFract="0.3962696"
                           y3="1.22735"
                           yFract="0.13682466"
                           z3="7.77246"
                           zFract="0.35055502"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11488"
                           xFract="0.39622279"
                           y3="3.50919"
                           yFract="0.39120358"
                           z3="8.01818"
                           zFract="0.35454861"/>
                     <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="3.64143"
                           xFract="0.06944816"
                           y3="5.08812"
                           yFract="0.56722228"
                           z3="5.77068"
                           zFract="0.25308009"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92566"
                           xFract="0.07046962"
                           y3="7.30522"
                           yFract="0.81438401"
                           z3="5.8335"
                           zFract="0.24863356"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.20882"
                           xFract="0.31789526"
                           y3="5.08323"
                           yFract="0.56667715"
                           z3="5.93637"
                           zFract="0.25349223"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51357"
                           xFract="0.31870957"
                           y3="7.33978"
                           yFract="0.81823675"
                           z3="5.9570"
                           zFract="0.24693137"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78092"
                           xFract="0.14088125"
                           y3="5.7853"
                           yFract="0.64494373"
                           z3="8.12876"
                           zFract="0.35981021"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08697"
                           xFract="0.14188397"
                           y3="8.04072"
                           yFract="0.89637735"
                           z3="7.98517"
                           zFract="0.34550458"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41119"
                           xFract="0.39587696"
                           y3="5.77194"
                           yFract="0.64345436"
                           z3="8.10198"
                           zFract="0.35098018"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67358"
                           xFract="0.39450517"
                           y3="7.99412"
                           yFract="0.8911824"
                           z3="8.18837"
                           zFract="0.34769951"/>
                     <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="6.23473"
                           xFract="0.56893322"
                           y3="0.60766"
                           yFract="0.06774178"
                           z3="5.71245"
                           zFract="0.25033443"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.48929"
                           xFract="0.56446058"
                           y3="2.87205"
                           yFract="0.32017538"
                           z3="5.84757"
                           zFract="0.24930345"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82091"
                           xFract="0.81867077"
                           y3="0.61224"
                           yFract="0.06825235"
                           z3="5.87321"
                           zFract="0.2504441"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10889"
                           xFract="0.81862535"
                           y3="2.85508"
                           yFract="0.31828357"
                           z3="5.95909"
                           zFract="0.24703103"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4120"
                           xFract="0.64686149"
                           y3="1.25364"
                           yFract="0.13975546"
                           z3="7.95487"
                           zFract="0.35158773"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68732"
                           xFract="0.64468603"
                           y3="3.5128"
                           yFract="0.39160602"
                           z3="8.01999"
                           zFract="0.34720511"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97675"
                           xFract="0.89364901"
                           y3="1.27404"
                           yFract="0.14202964"
                           z3="8.12941"
                           zFract="0.35238253"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27201"
                           xFract="0.89457386"
                           y3="3.51208"
                           yFract="0.39152576"
                           z3="8.18106"
                           zFract="0.34734255"/>
                     <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="8.81063"
                           xFract="0.56880438"
                           y3="5.09392"
                           yFract="0.56786886"
                           z3="6.03753"
                           zFract="0.25073648"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09959"
                           xFract="0.56853217"
                           y3="7.34255"
                           yFract="0.81854555"
                           z3="6.12636"
                           zFract="0.24745001"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3894"
                           xFract="0.81803333"
                           y3="5.09476"
                           yFract="0.56796251"
                           z3="6.19557"
                           zFract="0.25074553"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68554"
                           xFract="0.81850792"
                           y3="7.34244"
                           yFract="0.81853328"
                           z3="6.27402"
                           zFract="0.24695051"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96867"
                           xFract="0.64418464"
                           y3="5.75231"
                           yFract="0.64126601"
                           z3="8.29689"
                           zFract="0.35282326"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26259"
                           xFract="0.64473063"
                           y3="7.99484"
                           yFract="0.89126266"
                           z3="8.34378"
                           zFract="0.34755521"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53171"
                           xFract="0.89125057"
                           y3="5.76472"
                           yFract="0.64264947"
                           z3="8.41904"
                           zFract="0.35116617"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85586"
                           xFract="0.89369917"
                           y3="8.02561"
                           yFract="0.8946929"
                           z3="8.46961"
                           zFract="0.34595374"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.45219"
                           xFract="0.22702573"
                           y3="1.92106"
                           yFract="0.21415926"
                           z3="8.57969"
                           zFract="0.39135915"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.05944"
                           xFract="0.48084355"
                           y3="1.88884"
                           yFract="0.21056739"
                           z3="8.72882"
                           zFract="0.39092113"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.10779"
                           xFract="0.22256024"
                           y3="6.62415"
                           yFract="0.7384585"
                           z3="8.87579"
                           zFract="0.3898027"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.63231"
                           xFract="0.47441945"
                           y3="6.48319"
                           yFract="0.72274432"
                           z3="9.10139"
                           zFract="0.39339053"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.63195"
                           xFract="0.72300522"
                           y3="2.00605"
                           yFract="0.22363393"
                           z3="8.92171"
                           zFract="0.39239705"/>
                     <atom elementType="H"
                           id="a70"
                           x3="11.21529"
                           xFract="0.97296136"
                           y3="2.00175"
                           yFract="0.22315456"
                           z3="9.08109"
                           zFract="0.39246468"/>
                     <atom elementType="H"
                           id="a71"
                           x3="11.19823"
                           xFract="0.72216692"
                           y3="6.48834"
                           yFract="0.72331844"
                           z3="9.25368"
                           zFract="0.39315835"/>
                     <atom elementType="H"
                           id="a72"
                           x3="13.72787"
                           xFract="0.96096424"
                           y3="6.59151"
                           yFract="0.7348198"
                           z3="9.36196"
                           zFract="0.3907921"/>
                     <atom elementType="Br"
                           id="a73"
                           x3="4.82532"
                           xFract="0.23193718"
                           y3="4.22286"
                           yFract="0.47076332"
                           z3="10.14631"
                           zFract="0.4574182"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                  <formula concise="H8BrCu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           z3="5.55195"
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                           yFract="0.31972835"
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                           z3="7.81464"
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                           yFract="0.13657717"
                           z3="7.76956"
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                           z3="8.01748"
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                           yFract="0.91843362"
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                           z3="1.74864"
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05534"
                           xFract="0.06734698"
                           y3="0.62428"
                           yFract="0.06959457"
                           z3="5.38069"
                           zFract="0.24960952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37339"
                           xFract="0.06987675"
                           y3="2.87309"
                           yFract="0.32029132"
                           z3="5.5127"
                           zFract="0.24827472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63817"
                           xFract="0.31824727"
                           y3="0.60209"
                           yFract="0.06712084"
                           z3="5.54922"
                           zFract="0.25013991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93708"
                           xFract="0.31802228"
                           y3="2.86719"
                           yFract="0.31963359"
                           z3="5.69201"
                           zFract="0.24934141"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21331"
                           xFract="0.14390607"
                           y3="1.26132"
                           yFract="0.14061162"
                           z3="7.64406"
                           zFract="0.35192122"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49744"
                           xFract="0.14298983"
                           y3="3.51314"
                           yFract="0.39164392"
                           z3="7.82151"
                           zFract="0.35282176"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80589"
                           xFract="0.39665622"
                           y3="1.22279"
                           yFract="0.13631631"
                           z3="7.76649"
                           zFract="0.35027717"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10872"
                           xFract="0.39574673"
                           y3="3.50704"
                           yFract="0.3909639"
                           z3="8.01674"
                           zFract="0.35450208"/>
                     <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="3.63754"
                           xFract="0.06907491"
                           y3="5.08807"
                           yFract="0.56721671"
                           z3="5.76581"
                           zFract="0.25286178"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92677"
                           xFract="0.07058747"
                           y3="7.30503"
                           yFract="0.81436283"
                           z3="5.81198"
                           zFract="0.24761602"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21075"
                           xFract="0.31807905"
                           y3="5.08328"
                           yFract="0.56668272"
                           z3="5.93378"
                           zFract="0.25336447"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51585"
                           xFract="0.31891053"
                           y3="7.34013"
                           yFract="0.81827577"
                           z3="5.94733"
                           zFract="0.24646827"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78689"
                           xFract="0.14036381"
                           y3="5.80501"
                           yFract="0.64714099"
                           z3="8.11658"
                           zFract="0.35918579"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09508"
                           xFract="0.14274511"
                           y3="8.03933"
                           yFract="0.8962224"
                           z3="7.98542"
                           zFract="0.34549529"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40967"
                           xFract="0.39513196"
                           y3="5.78271"
                           yFract="0.64465499"
                           z3="8.10845"
                           zFract="0.35127164"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6729"
                           xFract="0.39433226"
                           y3="7.99605"
                           yFract="0.89139755"
                           z3="8.18821"
                           zFract="0.34769071"/>
                     <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="6.23556"
                           xFract="0.5692689"
                           y3="0.60306"
                           yFract="0.06722897"
                           z3="5.70644"
                           zFract="0.25005635"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49299"
                           xFract="0.56474549"
                           y3="2.87336"
                           yFract="0.32032142"
                           z3="5.83782"
                           zFract="0.24883088"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82389"
                           xFract="0.81870228"
                           y3="0.61686"
                           yFract="0.06876739"
                           z3="5.85836"
                           zFract="0.24972761"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10899"
                           xFract="0.81840512"
                           y3="2.85922"
                           yFract="0.31874509"
                           z3="5.95469"
                           zFract="0.24681637"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40444"
                           xFract="0.64628286"
                           y3="1.2509"
                           yFract="0.13945"
                           z3="7.95241"
                           zFract="0.35149813"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69673"
                           xFract="0.64505421"
                           y3="3.52255"
                           yFract="0.39269295"
                           z3="8.02168"
                           zFract="0.34724136"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97704"
                           xFract="0.89329499"
                           y3="1.28092"
                           yFract="0.14279663"
                           z3="8.12745"
                           zFract="0.35227779"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26377"
                           xFract="0.89329645"
                           y3="3.52074"
                           yFract="0.39249117"
                           z3="8.18051"
                           zFract="0.34732593"/>
                     <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="8.80938"
                           xFract="0.56889012"
                           y3="5.0902"
                           yFract="0.56745416"
                           z3="6.03442"
                           zFract="0.25059966"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09886"
                           xFract="0.56830945"
                           y3="7.34529"
                           yFract="0.818851"
                           z3="6.12313"
                           zFract="0.24729525"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39013"
                           xFract="0.81835767"
                           y3="5.09019"
                           yFract="0.56745304"
                           z3="6.19371"
                           zFract="0.25066335"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68437"
                           xFract="0.81839038"
                           y3="7.34252"
                           yFract="0.8185422"
                           z3="6.26521"
                           zFract="0.24653837"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96799"
                           xFract="0.64424997"
                           y3="5.74995"
                           yFract="0.64100292"
                           z3="8.29881"
                           zFract="0.35291969"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26337"
                           xFract="0.64472939"
                           y3="7.99622"
                           yFract="0.89141651"
                           z3="8.34362"
                           zFract="0.34754311"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52889"
                           xFract="0.89047875"
                           y3="5.77371"
                           yFract="0.64365167"
                           z3="8.42528"
                           zFract="0.35145351"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8489"
                           xFract="0.89299529"
                           y3="8.02617"
                           yFract="0.89475532"
                           z3="8.46927"
                           zFract="0.34595686"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.45109"
                           xFract="0.22835599"
                           y3="1.89519"
                           yFract="0.21127528"
                           z3="8.57774"
                           zFract="0.39131359"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.06213"
                           xFract="0.48310991"
                           y3="1.85271"
                           yFract="0.20653962"
                           z3="8.72583"
                           zFract="0.39083273"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.1184"
                           xFract="0.22248911"
                           y3="6.6439"
                           yFract="0.74066023"
                           z3="8.87641"
                           zFract="0.38976833"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.63178"
                           xFract="0.47463921"
                           y3="6.47831"
                           yFract="0.7222003"
                           z3="9.10292"
                           zFract="0.39347235"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.62999"
                           xFract="0.72274634"
                           y3="2.0073"
                           yFract="0.22377328"
                           z3="8.92392"
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                  <formula concise="H8BrCu64">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 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 a57" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05453"
                           xFract="0.06720705"
                           y3="0.62539"
                           yFract="0.06971831"
                           z3="5.37919"
                           zFract="0.24953928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37253"
                           xFract="0.06968533"
                           y3="2.87504"
                           yFract="0.3205087"
                           z3="5.51227"
                           zFract="0.24825368"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63576"
                           xFract="0.31812204"
                           y3="0.60015"
                           yFract="0.06690456"
                           z3="5.54483"
                           zFract="0.24994312"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93606"
                           xFract="0.31810193"
                           y3="2.86398"
                           yFract="0.31927574"
                           z3="5.68289"
                           zFract="0.24891971"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20798"
                           xFract="0.14326202"
                           y3="1.26364"
                           yFract="0.14087026"
                           z3="7.63749"
                           zFract="0.35162295"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50757"
                           xFract="0.14368583"
                           y3="3.51824"
                           yFract="0.39221247"
                           z3="7.83123"
                           zFract="0.3532423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80514"
                           xFract="0.39697577"
                           y3="1.21573"
                           yFract="0.13552926"
                           z3="7.75788"
                           zFract="0.34988517"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1071"
                           xFract="0.39559624"
                           y3="3.50693"
                           yFract="0.39095164"
                           z3="8.00859"
                           zFract="0.35412267"/>
                     <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="3.63396"
                           xFract="0.06873885"
                           y3="5.08789"
                           yFract="0.56719664"
                           z3="5.76068"
                           zFract="0.25263053"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92758"
                           xFract="0.07028149"
                           y3="7.31195"
                           yFract="0.81513427"
                           z3="5.80399"
                           zFract="0.2472254"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21361"
                           xFract="0.31829998"
                           y3="5.08428"
                           yFract="0.5667942"
                           z3="5.92688"
                           zFract="0.25302921"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51675"
                           xFract="0.318937"
                           y3="7.34122"
                           yFract="0.81839728"
                           z3="5.9436"
                           zFract="0.24628799"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7873"
                           xFract="0.14010913"
                           y3="5.81031"
                           yFract="0.64773183"
                           z3="8.10813"
                           zFract="0.35877734"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09702"
                           xFract="0.14201138"
                           y3="8.05592"
                           yFract="0.89807185"
                           z3="7.97227"
                           zFract="0.34484197"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40937"
                           xFract="0.39510074"
                           y3="5.78275"
                           yFract="0.64465945"
                           z3="8.11158"
                           zFract="0.35142002"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67568"
                           xFract="0.39458267"
                           y3="7.99638"
                           yFract="0.89143434"
                           z3="8.18724"
                           zFract="0.3476364"/>
                     <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="6.23675"
                           xFract="0.56949777"
                           y3="0.60101"
                           yFract="0.06700044"
                           z3="5.70126"
                           zFract="0.2498121"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49668"
                           xFract="0.56511551"
                           y3="2.87312"
                           yFract="0.32029466"
                           z3="5.83326"
                           zFract="0.24860563"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82475"
                           xFract="0.81878319"
                           y3="0.6169"
                           yFract="0.06877185"
                           z3="5.85674"
                           zFract="0.24964868"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10922"
                           xFract="0.81822133"
                           y3="2.86293"
                           yFract="0.31915868"
                           z3="5.95162"
                           zFract="0.24666476"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41441"
                           xFract="0.64728825"
                           y3="1.25015"
                           yFract="0.13936639"
                           z3="7.94542"
                           zFract="0.35114104"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69408"
                           xFract="0.644672"
                           y3="3.52482"
                           yFract="0.39294601"
                           z3="8.02301"
                           zFract="0.34730793"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97678"
                           xFract="0.89325542"
                           y3="1.28118"
                           yFract="0.14282561"
                           z3="8.12237"
                           zFract="0.35203859"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26939"
                           xFract="0.89373031"
                           y3="3.52271"
                           yFract="0.39271079"
                           z3="8.18174"
                           zFract="0.34736442"/>
                     <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="8.80782"
                           xFract="0.5686266"
                           y3="5.09223"
                           yFract="0.56768046"
                           z3="6.03441"
                           zFract="0.2506003"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0986"
                           xFract="0.56837427"
                           y3="7.34367"
                           yFract="0.8186704"
                           z3="6.12224"
                           zFract="0.24725674"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39019"
                           xFract="0.81826851"
                           y3="5.0919"
                           yFract="0.56764368"
                           z3="6.19401"
                           zFract="0.25067447"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68399"
                           xFract="0.81833477"
                           y3="7.34286"
                           yFract="0.8185801"
                           z3="6.26186"
                           zFract="0.24638094"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9668"
                           xFract="0.64401443"
                           y3="5.75212"
                           yFract="0.64124483"
                           z3="8.29803"
                           zFract="0.35288272"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2609"
                           xFract="0.64450785"
                           y3="7.99591"
                           yFract="0.89138195"
                           z3="8.34193"
                           zFract="0.34747107"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53241"
                           xFract="0.89075348"
                           y3="5.77489"
                           yFract="0.64378322"
                           z3="8.42887"
                           zFract="0.35161065"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84831"
                           xFract="0.8924307"
                           y3="8.03531"
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <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 a57" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a70" order="S"/>
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                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05474"
                           xFract="0.06717515"
                           y3="0.62633"
                           yFract="0.0698231"
                           z3="5.37986"
                           zFract="0.24956869"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37387"
                           xFract="0.0698032"
                           y3="2.87525"
                           yFract="0.32053212"
                           z3="5.51674"
                           zFract="0.24846022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6348"
                           xFract="0.31796816"
                           y3="0.60125"
                           yFract="0.06702719"
                           z3="5.54434"
                           zFract="0.24992095"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93546"
                           xFract="0.3180878"
                           y3="2.86319"
                           yFract="0.31918767"
                           z3="5.68311"
                           zFract="0.24893314"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20871"
                           xFract="0.14305604"
                           y3="1.26862"
                           yFract="0.14142542"
                           z3="7.63409"
                           zFract="0.35145222"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50549"
                           xFract="0.14364858"
                           y3="3.51529"
                           yFract="0.39188361"
                           z3="7.83172"
                           zFract="0.35327633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80554"
                           xFract="0.39703498"
                           y3="1.21536"
                           yFract="0.13548801"
                           z3="7.75348"
                           zFract="0.34967718"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11072"
                           xFract="0.39618606"
                           y3="3.50261"
                           yFract="0.39047004"
                           z3="8.00224"
                           zFract="0.35382004"/>
                     <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="3.63554"
                           xFract="0.06886381"
                           y3="5.08839"
                           yFract="0.56725238"
                           z3="5.76113"
                           zFract="0.25264635"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92717"
                           xFract="0.07014024"
                           y3="7.31378"
                           yFract="0.81533827"
                           z3="5.80867"
                           zFract="0.24744418"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21268"
                           xFract="0.31814455"
                           y3="5.08546"
                           yFract="0.56692575"
                           z3="5.92479"
                           zFract="0.25293138"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51631"
                           xFract="0.3189078"
                           y3="7.34098"
                           yFract="0.81837052"
                           z3="5.94647"
                           zFract="0.24642498"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78818"
                           xFract="0.14006703"
                           y3="5.8126"
                           yFract="0.64798712"
                           z3="8.1086"
                           zFract="0.35879314"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09467"
                           xFract="0.14203855"
                           y3="8.05134"
                           yFract="0.89756127"
                           z3="7.97032"
                           zFract="0.34476445"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40491"
                           xFract="0.39468017"
                           y3="5.78256"
                           yFract="0.64463827"
                           z3="8.11178"
                           zFract="0.35144264"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6753"
                           xFract="0.39465755"
                           y3="7.99437"
                           yFract="0.89121027"
                           z3="8.18628"
                           zFract="0.34759559"/>
                     <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="6.23729"
                           xFract="0.56950388"
                           y3="0.60184"
                           yFract="0.06709297"
                           z3="5.70078"
                           zFract="0.24978653"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4960"
                           xFract="0.56507755"
                           y3="2.87262"
                           yFract="0.32023892"
                           z3="5.83538"
                           zFract="0.24870839"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82455"
                           xFract="0.81875997"
                           y3="0.61697"
                           yFract="0.06877965"
                           z3="5.8582"
                           zFract="0.24971798"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10953"
                           xFract="0.81820854"
                           y3="2.8637"
                           yFract="0.31924452"
                           z3="5.95318"
                           zFract="0.24673613"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41426"
                           xFract="0.64709939"
                           y3="1.25329"
                           yFract="0.13971644"
                           z3="7.94221"
                           zFract="0.35098488"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69018"
                           xFract="0.64438219"
                           y3="3.52325"
                           yFract="0.39277098"
                           z3="8.02205"
                           zFract="0.34727654"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97693"
                           xFract="0.89308889"
                           y3="1.28444"
                           yFract="0.14318903"
                           z3="8.12117"
                           zFract="0.35197613"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27541"
                           xFract="0.89436054"
                           y3="3.52184"
                           yFract="0.3926138"
                           z3="8.18218"
                           zFract="0.34736924"/>
                     <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="8.80775"
                           xFract="0.568486"
                           y3="5.09464"
                           yFract="0.56794913"
                           z3="6.03605"
                           zFract="0.25067381"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09864"
                           xFract="0.56845533"
                           y3="7.34228"
                           yFract="0.81851545"
                           z3="6.12294"
                           zFract="0.24729195"/>
                     <atom elementType="Cu"
                           id="a59"
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                           xFract="0.81805227"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05502"
                           xFract="0.06709948"
                           y3="0.62818"
                           yFract="0.07002934"
                           z3="5.37984"
                           zFract="0.24956385"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37599"
                           xFract="0.06987208"
                           y3="2.8777"
                           yFract="0.32080524"
                           z3="5.5197"
                           zFract="0.24858957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63433"
                           xFract="0.31793217"
                           y3="0.60108"
                           yFract="0.06700824"
                           z3="5.54308"
                           zFract="0.24986318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9350"
                           xFract="0.31804611"
                           y3="2.86314"
                           yFract="0.3191821"
                           z3="5.68337"
                           zFract="0.24894681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21006"
                           xFract="0.1431882"
                           y3="1.26859"
                           yFract="0.14142208"
                           z3="7.62773"
                           zFract="0.35114851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50592"
                           xFract="0.14387007"
                           y3="3.51205"
                           yFract="0.39152241"
                           z3="7.83367"
                           zFract="0.35337245"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80676"
                           xFract="0.39725509"
                           y3="1.21352"
                           yFract="0.13528289"
                           z3="7.74571"
                           zFract="0.34931038"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11214"
                           xFract="0.39661819"
                           y3="3.4973"
                           yFract="0.38987809"
                           z3="7.99335"
                           zFract="0.35340565"/>
                     <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="3.63811"
                           xFract="0.06908392"
                           y3="5.0889"
                           yFract="0.56730924"
                           z3="5.7627"
                           zFract="0.25271211"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92687"
                           xFract="0.0700807"
                           y3="7.31433"
                           yFract="0.81539959"
                           z3="5.81069"
                           zFract="0.24753937"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21102"
                           xFract="0.31793078"
                           y3="5.08642"
                           yFract="0.56703277"
                           z3="5.92224"
                           zFract="0.25281434"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5158"
                           xFract="0.31883629"
                           y3="7.34138"
                           yFract="0.81841511"
                           z3="5.9485"
                           zFract="0.24652149"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78988"
                           xFract="0.14033354"
                           y3="5.81076"
                           yFract="0.647782"
                           z3="8.11008"
                           zFract="0.35886108"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09379"
                           xFract="0.14202345"
                           y3="8.05008"
                           yFract="0.8974208"
                           z3="7.96934"
                           zFract="0.34472289"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40058"
                           xFract="0.39430437"
                           y3="5.78179"
                           yFract="0.64455243"
                           z3="8.11329"
                           zFract="0.35152761"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67297"
                           xFract="0.39454116"
                           y3="7.99241"
                           yFract="0.89099177"
                           z3="8.18483"
                           zFract="0.34753722"/>
                     <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="0.56955365"
                           y3="0.60164"
                           yFract="0.06707067"
                           z3="5.69955"
                           zFract="0.24972771"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49521"
                           xFract="0.56495898"
                           y3="2.87338"
                           yFract="0.32032365"
                           z3="5.83491"
                           zFract="0.24868724"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82486"
                           xFract="0.81870941"
                           y3="0.61842"
                           yFract="0.0689413"
                           z3="5.85832"
                           zFract="0.24972032"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11033"
                           xFract="0.81814427"
                           y3="2.86625"
                           yFract="0.3195288"
                           z3="5.95548"
                           zFract="0.24683801"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41246"
                           xFract="0.64694538"
                           y3="1.25293"
                           yFract="0.13967631"
                           z3="7.93641"
                           zFract="0.35071721"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68889"
                           xFract="0.644107"
                           y3="3.52596"
                           yFract="0.3930731"
                           z3="8.01988"
                           zFract="0.34717342"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97813"
                           xFract="0.89299498"
                           y3="1.28822"
                           yFract="0.14361043"
                           z3="8.11877"
                           zFract="0.3518532"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27989"
                           xFract="0.89461201"
                           y3="3.52511"
                           yFract="0.39297834"
                           z3="8.18231"
                           zFract="0.34735698"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.22">
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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"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05532"
                           xFract="0.06702963"
                           y3="0.62996"
                           yFract="0.07022778"
                           z3="5.37948"
                           zFract="0.24954304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37804"
                           xFract="0.06990198"
                           y3="2.88073"
                           yFract="0.32114302"
                           z3="5.52077"
                           zFract="0.24862904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63451"
                           xFract="0.3179951"
                           y3="0.60026"
                           yFract="0.06691683"
                           z3="5.54204"
                           zFract="0.24981499"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93487"
                           xFract="0.31799412"
                           y3="2.86385"
                           yFract="0.31926125"
                           z3="5.6843"
                           zFract="0.24898984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21181"
                           xFract="0.14355339"
                           y3="1.26506"
                           yFract="0.14102856"
                           z3="7.62191"
                           zFract="0.35087494"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50707"
                           xFract="0.14413783"
                           y3="3.50923"
                           yFract="0.39120804"
                           z3="7.83519"
                           zFract="0.35344551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80819"
                           xFract="0.39748661"
                           y3="1.21184"
                           yFract="0.13509561"
                           z3="7.7388"
                           zFract="0.34898325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11179"
                           xFract="0.3968237"
                           y3="3.49299"
                           yFract="0.38939761"
                           z3="7.98618"
                           zFract="0.35307579"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <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="3.64084"
                           xFract="0.06932616"
                           y3="5.08929"
                           yFract="0.56735271"
                           z3="5.76494"
                           zFract="0.2528092"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92668"
                           xFract="0.07012008"
                           y3="7.31329"
                           yFract="0.81528365"
                           z3="5.81093"
                           zFract="0.24755297"/>
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                           x3="6.20917"
                           xFract="0.31772751"
                           y3="5.08686"
                           yFract="0.56708182"
                           z3="5.92074"
                           zFract="0.25274821"/>
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                           id="a28"
                           x3="7.51533"
                           xFract="0.31875643"
                           y3="7.3420"
                           yFract="0.81848423"
                           z3="5.94964"
                           zFract="0.24657556"/>
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                           id="a29"
                           x3="4.79156"
                           xFract="0.14074249"
                           y3="5.80632"
                           yFract="0.64728703"
                           z3="8.11244"
                           zFract="0.35897492"/>
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                           xFract="0.14204223"
                           y3="8.05009"
                           yFract="0.89742192"
                           z3="7.97037"
                           zFract="0.34477086"/>
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                           xFract="0.39407789"
                           y3="5.78089"
                           yFract="0.6444521"
                           z3="8.11496"
                           zFract="0.35161611"/>
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                           xFract="0.39431287"
                           y3="7.99109"
                           yFract="0.89084462"
                           z3="8.18358"
                           zFract="0.34748949"/>
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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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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <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="6.23778"
                           xFract="0.569599"
                           y3="0.60098"
                           yFract="0.06699709"
                           z3="5.69863"
                           zFract="0.24968518"/>
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                           id="a42"
                           x3="7.49429"
                           xFract="0.56479286"
                           y3="2.87477"
                           yFract="0.3204786"
                           z3="5.83325"
                           zFract="0.2486093"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82533"
                           xFract="0.81864823"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.85764"
                           zFract="0.2496837"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11119"
                           xFract="0.81808024"
                           y3="2.8689"
                           yFract="0.31982422"
                           z3="5.95781"
                           zFract="0.24694096"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40932"
                           xFract="0.64678179"
                           y3="1.25041"
                           yFract="0.13939538"
                           z3="7.93125"
                           zFract="0.35048718"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68995"
                           xFract="0.64395791"
                           y3="3.53049"
                           yFract="0.3935781"
                           z3="8.01749"
                           zFract="0.34705011"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97965"
                           xFract="0.8929792"
                           y3="1.29115"
                           yFract="0.14393706"
                           z3="8.11673"
                           zFract="0.35174773"/>
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                           x3="11.28152"
                           xFract="0.8945008"
                           y3="3.52995"
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.24">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <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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                           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="1.05469"
                           xFract="0.06698928"
                           y3="0.62959"
                           yFract="0.07018653"
                           z3="5.37831"
                           zFract="0.24949031"/>
                     <atom elementType="Cu"
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                           x3="2.37806"
                           xFract="0.06988059"
                           y3="2.88115"
                           yFract="0.32118985"
                           z3="5.51831"
                           zFract="0.2485123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63504"
                           xFract="0.31805189"
                           y3="0.60016"
                           yFract="0.06690568"
                           z3="5.53982"
                           zFract="0.24970896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93498"
                           xFract="0.31799754"
                           y3="2.86398"
                           yFract="0.31927574"
                           z3="5.6828"
                           zFract="0.24891859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21044"
                           xFract="0.14345039"
                           y3="1.26453"
                           yFract="0.14096947"
                           z3="7.62385"
                           zFract="0.35097125"/>
                     <atom elementType="Cu"
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                           x3="3.50624"
                           xFract="0.1441359"
                           y3="3.50782"
                           yFract="0.39105085"
                           z3="7.83503"
                           zFract="0.35344271"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80664"
                           xFract="0.39745173"
                           y3="1.20977"
                           yFract="0.13486484"
                           z3="7.73814"
                           zFract="0.34896006"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1113"
                           xFract="0.39672469"
                           y3="3.49392"
                           yFract="0.38950128"
                           z3="7.98725"
                           zFract="0.3531261"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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="3.63906"
                           xFract="0.06914521"
                           y3="5.08945"
                           yFract="0.56737055"
                           z3="5.76591"
                           zFract="0.2528598"/>
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                           xFract="0.07020951"
                           y3="7.31302"
                           yFract="0.81525355"
                           z3="5.80911"
                           zFract="0.24746539"/>
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                           x3="6.21083"
                           xFract="0.31787298"
                           y3="5.08713"
                           yFract="0.56711192"
                           z3="5.92185"
                           zFract="0.25279531"/>
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                           x3="7.51438"
                           xFract="0.31867403"
                           y3="7.34183"
                           yFract="0.81846528"
                           z3="5.9477"
                           zFract="0.24648712"/>
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                           xFract="0.1408205"
                           y3="5.80495"
                           yFract="0.6471343"
                           z3="8.11072"
                           zFract="0.35889606"/>
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                           xFract="0.1418676"
                           y3="8.05179"
                           yFract="0.89761144"
                           z3="7.9717"
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                           y3="5.78084"
                           yFract="0.64444653"
                           z3="8.11618"
                           zFract="0.35167363"/>
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                           xFract="0.39447498"
                           y3="7.99066"
                           yFract="0.89079668"
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                           zFract="0.34749692"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"
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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="6.23828"
                           xFract="0.56967287"
                           y3="0.60052"
                           yFract="0.06694581"
                           z3="5.69597"
                           zFract="0.24955909"/>
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                           x3="7.49529"
                           xFract="0.56486009"
                           y3="2.8753"
                           yFract="0.32053769"
                           z3="5.83098"
                           zFract="0.2484985"/>
                     <atom elementType="Cu"
                           id="a43"
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                           xFract="0.81872404"
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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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                           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="1.0547"
                           xFract="0.0669908"
                           y3="0.62958"
                           yFract="0.07018541"
                           z3="5.37833"
                           zFract="0.24949124"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37804"
                           xFract="0.06988032"
                           y3="2.88112"
                           yFract="0.3211865"
                           z3="5.51834"
                           zFract="0.24851382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63503"
                           xFract="0.31805037"
                           y3="0.60017"
                           yFract="0.06690679"
                           z3="5.53986"
                           zFract="0.24971086"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93498"
                           xFract="0.31799754"
                           y3="2.86398"
                           yFract="0.31927574"
                           z3="5.68282"
                           zFract="0.24891953"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21045"
                           xFract="0.14344969"
                           y3="1.26456"
                           yFract="0.14097282"
                           z3="7.62386"
                           zFract="0.35097164"/>
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                           x3="3.50624"
                           xFract="0.14413368"
                           y3="3.50786"
                           yFract="0.39105531"
                           z3="7.83502"
                           zFract="0.35344217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80665"
                           xFract="0.39745048"
                           y3="1.20981"
                           yFract="0.1348693"
                           z3="7.7382"
                           zFract="0.3489628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11131"
                           xFract="0.3967251"
                           y3="3.49393"
                           yFract="0.3895024"
                           z3="7.98729"
                           zFract="0.35312795"/>
                     <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="3.63907"
                           xFract="0.06914617"
                           y3="5.08945"
                           yFract="0.56737055"
                           z3="5.76588"
                           zFract="0.25285836"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92744"
                           xFract="0.07020743"
                           y3="7.31304"
                           yFract="0.81525578"
                           z3="5.80914"
                           zFract="0.2474668"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21082"
                           xFract="0.31787257"
                           y3="5.08712"
                           yFract="0.5671108"
                           z3="5.92185"
                           zFract="0.25279536"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51439"
                           xFract="0.318675"
                           y3="7.34183"
                           yFract="0.81846528"
                           z3="5.94772"
                           zFract="0.24648803"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79157"
                           xFract="0.14081676"
                           y3="5.8050"
                           yFract="0.64713988"
                           z3="8.11072"
                           zFract="0.358896"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09317"
                           xFract="0.14186968"
                           y3="8.05177"
                           yFract="0.89760921"
                           z3="7.97168"
                           zFract="0.34483219"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39777"
                           xFract="0.3940855"
                           y3="5.78084"
                           yFract="0.64444653"
                           z3="8.11615"
                           zFract="0.35167215"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67128"
                           xFract="0.39447387"
                           y3="7.99068"
                           yFract="0.89079891"
                           z3="8.18382"
                           zFract="0.34749736"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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"/>
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                           id="a41"
                           x3="6.23827"
                           xFract="0.56967135"
                           y3="0.60053"
                           yFract="0.06694693"
                           z3="5.69601"
                           zFract="0.24956098"/>
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                           id="a42"
                           x3="7.49528"
                           xFract="0.56485968"
                           y3="2.87529"
                           yFract="0.32053657"
                           z3="5.83103"
                           zFract="0.2485009"/>
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                           id="a43"
                           x3="8.82638"
                           xFract="0.81872418"
                           y3="0.6208"
                           yFract="0.06920662"
                           z3="5.8564"
                           zFract="0.24962143"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11173"
                           xFract="0.81812189"
                           y3="2.86909"
                           yFract="0.3198454"
                           z3="5.95542"
                           zFract="0.2468264"/>
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                           id="a45"
                           x3="7.41482"
                           xFract="0.64728457"
                           y3="1.25093"
                           yFract="0.13945335"
                           z3="7.93312"
                           zFract="0.35055862"/>
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                           id="a46"
                           x3="8.6907"
                           xFract="0.6441809"
                           y3="3.52778"
                           yFract="0.39327599"
                           z3="8.0187"
                           zFract="0.34710952"/>
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                           id="a47"
                           x3="9.97832"
                           xFract="0.89277178"
                           y3="1.29257"
                           yFract="0.14409536"
                           z3="8.11782"
                           zFract="0.35180059"/>
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                           id="a48"
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                           xFract="0.89437061"
                           y3="3.5289"
                           yFract="0.39340085"
                           z3="8.18315"
                           zFract="0.34739118"/>
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                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
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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"
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                           z3="4.1228"
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                           id="a54"
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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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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           xFract="0.56817336"
                           y3="5.09745"
                           yFract="0.56826239"
                           z3="6.03762"
                           zFract="0.25074781"/>
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                           xFract="0.568231"
                           y3="7.34578"
                           yFract="0.81890563"
                           z3="6.12235"
                           zFract="0.24725918"/>
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                           xFract="0.81809429"
                           y3="5.09831"
                           yFract="0.56835826"
                           z3="6.19769"
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                           y3="7.3426"
                           yFract="0.81855112"
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                           z3="8.29742"
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                           y3="7.99006"
                           yFract="0.89072979"
                           z3="8.33872"
                           zFract="0.34731506"/>
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                           xFract="0.89157363"
                           y3="5.77671"
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                           z3="8.43699"
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                  <formula concise="H8BrCu64">
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                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.26">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           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="1.05445"
                           xFract="0.06700884"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.37802"
                           zFract="0.24947861"/>
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                           xFract="0.06987197"
                           y3="2.8804"
                           yFract="0.32110624"
                           z3="5.51773"
                           zFract="0.2484877"/>
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                           x3="3.63446"
                           xFract="0.3179825"
                           y3="0.6004"
                           yFract="0.06693243"
                           z3="5.53801"
                           zFract="0.24962489"/>
                     <atom elementType="Cu"
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                           x3="4.93525"
                           xFract="0.31802475"
                           y3="2.86396"
                           yFract="0.31927351"
                           z3="5.68137"
                           zFract="0.24885042"/>
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                           x3="2.20877"
                           xFract="0.14328896"
                           y3="1.26453"
                           yFract="0.14096947"
                           z3="7.62428"
                           zFract="0.35099634"/>
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                           x3="3.50426"
                           xFract="0.14403502"
                           y3="3.50619"
                           yFract="0.39086914"
                           z3="7.83461"
                           zFract="0.35343134"/>
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                           x3="4.80864"
                           xFract="0.39777389"
                           y3="1.20745"
                           yFract="0.13460621"
                           z3="7.73697"
                           zFract="0.348903"/>
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                           xFract="0.39683248"
                           y3="3.49271"
                           yFract="0.38936639"
                           z3="7.98784"
                           zFract="0.35315473"/>
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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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                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.08983"
                           yFract="0.56741291"
                           z3="5.76659"
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                           yFract="0.81528699"
                           z3="5.80898"
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                           xFract="0.31799894"
                           y3="5.08709"
                           yFract="0.56710746"
                           z3="5.92277"
                           zFract="0.25283506"/>
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                           xFract="0.31857523"
                           y3="7.34206"
                           yFract="0.81849092"
                           z3="5.94736"
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                           y3="5.80577"
                           yFract="0.64722572"
                           z3="8.1081"
                           zFract="0.35877185"/>
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                           y3="8.05079"
                           yFract="0.89749996"
                           z3="7.97296"
                           zFract="0.34489801"/>
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                           xFract="0.39412285"
                           y3="5.78015"
                           yFract="0.6443696"
                           z3="8.11629"
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                           y3="7.99065"
                           yFract="0.89079556"
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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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                           xFract="0.91843449"
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                           yFract="0.41843362"
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                           xFract="0.74343314"
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</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="1.05439"
                           xFract="0.06701304"
                           y3="0.62864"
                           yFract="0.07008062"
                           z3="5.37795"
                           zFract="0.24947579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37742"
                           xFract="0.06986981"
                           y3="2.88023"
                           yFract="0.32108728"
                           z3="5.51759"
                           zFract="0.24848173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63433"
                           xFract="0.3179666"
                           y3="0.60046"
                           yFract="0.06693912"
                           z3="5.53758"
                           zFract="0.24960489"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93531"
                           xFract="0.3180311"
                           y3="2.86395"
                           yFract="0.31927239"
                           z3="5.68103"
                           zFract="0.24883423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20838"
                           xFract="0.14325182"
                           y3="1.26452"
                           yFract="0.14096836"
                           z3="7.62438"
                           zFract="0.3510022"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50379"
                           xFract="0.14401124"
                           y3="3.5058"
                           yFract="0.39082566"
                           z3="7.83451"
                           zFract="0.35342864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80911"
                           xFract="0.39784987"
                           y3="1.2069"
                           yFract="0.1345449"
                           z3="7.73668"
                           zFract="0.34888889"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11182"
                           xFract="0.39685825"
                           y3="3.49242"
                           yFract="0.38933406"
                           z3="7.98797"
                           zFract="0.35316106"/>
                     <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="3.63776"
                           xFract="0.06899344"
                           y3="5.08992"
                           yFract="0.56742295"
                           z3="5.76676"
                           zFract="0.25290284"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92768"
                           xFract="0.07021175"
                           y3="7.31338"
                           yFract="0.81529368"
                           z3="5.80895"
                           zFract="0.24745658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21242"
                           xFract="0.3180289"
                           y3="5.08709"
                           yFract="0.56710746"
                           z3="5.92299"
                           zFract="0.25284454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51328"
                           xFract="0.31855215"
                           y3="7.34211"
                           yFract="0.8184965"
                           z3="5.94728"
                           zFract="0.24647002"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79129"
                           xFract="0.14073694"
                           y3="5.80595"
                           yFract="0.64724578"
                           z3="8.10749"
                           zFract="0.35874293"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09152"
                           xFract="0.14177737"
                           y3="8.05056"
                           yFract="0.89747432"
                           z3="7.97326"
                           zFract="0.34491347"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39776"
                           xFract="0.39413173"
                           y3="5.77999"
                           yFract="0.64435177"
                           z3="8.11633"
                           zFract="0.35168209"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6723"
                           xFract="0.39457469"
                           y3="7.99064"
                           yFract="0.89079445"
                           z3="8.18266"
                           zFract="0.34743979"/>
                     <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="6.23981"
                           xFract="0.56981466"
                           y3="0.60063"
                           yFract="0.06695807"
                           z3="5.69503"
                           zFract="0.24951017"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4964"
                           xFract="0.56496906"
                           y3="2.87527"
                           yFract="0.32053434"
                           z3="5.83011"
                           zFract="0.24845433"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8272"
                           xFract="0.81881788"
                           y3="0.62054"
                           yFract="0.06917764"
                           z3="5.85534"
                           zFract="0.24956952"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11266"
                           xFract="0.81817791"
                           y3="2.8697"
                           yFract="0.3199134"
                           z3="5.95343"
                           zFract="0.24672887"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41383"
                           xFract="0.64713223"
                           y3="1.25195"
                           yFract="0.13956706"
                           z3="7.9339"
                           zFract="0.35059655"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69026"
                           xFract="0.64410671"
                           y3="3.52835"
                           yFract="0.39333953"
                           z3="8.01766"
                           zFract="0.3470608"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98015"
                           xFract="0.89294424"
                           y3="1.29265"
                           yFract="0.14410428"
                           z3="8.11754"
                           zFract="0.35178198"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27867"
                           xFract="0.89428306"
                           y3="3.52891"
                           yFract="0.39340196"
                           z3="8.18264"
                           zFract="0.34736972"/>
                     <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="8.80703"
                           xFract="0.56819595"
                           y3="5.09861"
                           yFract="0.5683917"
                           z3="6.03692"
                           zFract="0.25071027"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09871"
                           xFract="0.56831216"
                           y3="7.34498"
                           yFract="0.81881644"
                           z3="6.12251"
                           zFract="0.24726696"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39226"
                           xFract="0.8180499"
                           y3="5.09944"
                           yFract="0.56848423"
                           z3="6.19708"
                           zFract="0.25080065"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68737"
                           xFract="0.81864095"
                           y3="7.34323"
                           yFract="0.81862135"
                           z3="6.26547"
                           zFract="0.24654078"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96789"
                           xFract="0.64407815"
                           y3="5.75287"
                           yFract="0.64132844"
                           z3="8.29736"
                           zFract="0.35284673"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26575"
                           xFract="0.64523933"
                           y3="7.99118"
                           yFract="0.89085465"
                           z3="8.3378"
                           zFract="0.34727025"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54338"
                           xFract="0.89173059"
                           y3="5.77639"
                           yFract="0.64395044"
                           z3="8.43708"
                           zFract="0.35196358"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85751"
                           xFract="0.89329391"
                           y3="8.03578"
                           yFract="0.89582664"
                           z3="8.45754"
                           zFract="0.3453629"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.46014"
                           xFract="0.23185187"
                           y3="1.84799"
                           yFract="0.20601344"
                           z3="8.56494"
                           zFract="0.39076279"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.05571"
                           xFract="0.48525033"
                           y3="1.80299"
                           yFract="0.20099685"
                           z3="8.71847"
                           zFract="0.39058727"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.10287"
                           xFract="0.22057198"
                           y3="6.65139"
                           yFract="0.74149521"
                           z3="8.89099"
                           zFract="0.39048808"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.62938"
                           xFract="0.47450884"
                           y3="6.47648"
                           yFract="0.72199629"
                           z3="9.10233"
                           zFract="0.39345452"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.62228"
                           xFract="0.7214463"
                           y3="2.01729"
                           yFract="0.22488696"
                           z3="8.90744"
                           zFract="0.39173336"/>
                     <atom elementType="H"
                           id="a70"
                           x3="11.22674"
                           xFract="0.97336958"
                           y3="2.01433"
                           yFract="0.22455698"
                           z3="9.07108"
                           zFract="0.39193866"/>
                     <atom elementType="H"
                           id="a71"
                           x3="11.19873"
                           xFract="0.72253012"
                           y3="6.48267"
                           yFract="0.72268635"
                           z3="9.25715"
                           zFract="0.39332999"/>
                     <atom elementType="H"
                           id="a72"
                           x3="13.7365"
                           xFract="0.95977046"
                           y3="6.62803"
                           yFract="0.73889104"
                           z3="9.37261"
                           zFract="0.39120835"/>
                     <atom elementType="Br"
                           id="a73"
                           x3="4.75456"
                           xFract="0.22867285"
                           y3="4.15847"
                           yFract="0.46358514"
                           z3="10.09325"
                           zFract="0.45522816"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                  <formula concise="H8BrCu64">
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                     <scalar units="unit:dalton">4146.847999999995</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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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.60072"
                           yFract="0.06696811"
                           z3="5.53699"
                           zFract="0.24957782"/>
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                           yFract="0.31928243"
                           z3="5.68033"
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                           z3="7.62352"
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                           yFract="0.39067071"
                           z3="7.83415"
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                           z3="7.73528"
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                           yFract="0.38931957"
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                           yFract="0.66843362"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.81852437"
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                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</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="1.05401"
                           xFract="0.0670857"
                           y3="0.62667"
                           yFract="0.06986101"
                           z3="5.37842"
                           zFract="0.24950233"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37642"
                           xFract="0.06984756"
                           y3="2.87889"
                           yFract="0.3209379"
                           z3="5.51769"
                           zFract="0.24849157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63361"
                           xFract="0.3178709"
                           y3="0.60093"
                           yFract="0.06699152"
                           z3="5.53653"
                           zFract="0.24955668"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93569"
                           xFract="0.31805895"
                           y3="2.86411"
                           yFract="0.31929023"
                           z3="5.67979"
                           zFract="0.2487744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20813"
                           xFract="0.1433215"
                           y3="1.26283"
                           yFract="0.14077996"
                           z3="7.62285"
                           zFract="0.3509336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50199"
                           xFract="0.14397441"
                           y3="3.50333"
                           yFract="0.39055031"
                           z3="7.83388"
                           zFract="0.35340825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80932"
                           xFract="0.39796846"
                           y3="1.20513"
                           yFract="0.13434758"
                           z3="7.73419"
                           zFract="0.34877384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11064"
                           xFract="0.39675696"
                           y3="3.49219"
                           yFract="0.38930842"
                           z3="7.98986"
                           zFract="0.35325396"/>
                     <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="3.63726"
                           xFract="0.06897899"
                           y3="5.08931"
                           yFract="0.56735494"
                           z3="5.76667"
                           zFract="0.25290106"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92799"
                           xFract="0.07023394"
                           y3="7.31352"
                           yFract="0.81530929"
                           z3="5.80916"
                           zFract="0.24746536"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21361"
                           xFract="0.31818614"
                           y3="5.08633"
                           yFract="0.56702273"
                           z3="5.92407"
                           zFract="0.2528933"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51293"
                           xFract="0.31849333"
                           y3="7.34256"
                           yFract="0.81854666"
                           z3="5.94793"
                           zFract="0.24650093"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79154"
                           xFract="0.14073723"
                           y3="5.80638"
                           yFract="0.64729372"
                           z3="8.1034"
                           zFract="0.35854865"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09112"
                           xFract="0.1418953"
                           y3="8.04774"
                           yFract="0.89715994"
                           z3="7.97528"
                           zFract="0.34501457"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39842"
                           xFract="0.39423995"
                           y3="5.77919"
                           yFract="0.64426258"
                           z3="8.11602"
                           zFract="0.3516669"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67219"
                           xFract="0.39455461"
                           y3="7.99081"
                           yFract="0.8908134"
                           z3="8.18049"
                           zFract="0.34733751"/>
                     <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="6.24182"
                           xFract="0.56998841"
                           y3="0.6010"
                           yFract="0.06699932"
                           z3="5.69419"
                           zFract="0.24946414"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49796"
                           xFract="0.56513651"
                           y3="2.87497"
                           yFract="0.3205009"
                           z3="5.83028"
                           zFract="0.24845834"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82767"
                           xFract="0.81888275"
                           y3="0.62019"
                           yFract="0.06913862"
                           z3="5.85576"
                           zFract="0.24958855"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11332"
                           xFract="0.81823116"
                           y3="2.86989"
                           yFract="0.31993458"
                           z3="5.95235"
                           zFract="0.24667573"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41534"
                           xFract="0.64728819"
                           y3="1.25177"
                           yFract="0.13954699"
                           z3="7.93325"
                           zFract="0.35056184"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68972"
                           xFract="0.64401287"
                           y3="3.5291"
                           yFract="0.39342314"
                           z3="8.0154"
                           zFract="0.34695455"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97969"
                           xFract="0.89295919"
                           y3="1.29158"
                           yFract="0.143985"
                           z3="8.11612"
                           zFract="0.35171814"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27741"
                           xFract="0.89408019"
                           y3="3.53037"
                           yFract="0.39356472"
                           z3="8.18003"
                           zFract="0.34724786"/>
                     <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="8.80842"
                           xFract="0.56827978"
                           y3="5.09952"
                           yFract="0.56849315"
                           z3="6.03681"
                           zFract="0.25069956"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09919"
                           xFract="0.56837689"
                           y3="7.34465"
                           yFract="0.81877965"
                           z3="6.1225"
                           zFract="0.24726566"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39224"
                           xFract="0.81800244"
                           y3="5.10026"
                           yFract="0.56857565"
                           z3="6.19722"
                           zFract="0.25080594"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68848"
                           xFract="0.81869216"
                           y3="7.34424"
                           yFract="0.81873395"
                           z3="6.26592"
                           zFract="0.24655711"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96889"
                           xFract="0.64414372"
                           y3="5.75343"
                           yFract="0.64139087"
                           z3="8.29724"
                           zFract="0.35283725"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26728"
                           xFract="0.64542055"
                           y3="7.99058"
                           yFract="0.89078776"
                           z3="8.33684"
                           zFract="0.34722157"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54268"
                           xFract="0.89166793"
                           y3="5.7763"
                           yFract="0.64394041"
                           z3="8.43639"
                           zFract="0.35193322"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85805"
                           xFract="0.89327614"
                           y3="8.03704"
                           yFract="0.89596711"
                           z3="8.4573"
                           zFract="0.34534792"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.46063"
                           xFract="0.23223187"
                           y3="1.8420"
                           yFract="0.20534568"
                           z3="8.56214"
                           zFract="0.39063936"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.05544"
                           xFract="0.48509984"
                           y3="1.80523"
                           yFract="0.20124657"
                           z3="8.71692"
                           zFract="0.39051123"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.10459"
                           xFract="0.22094204"
                           y3="6.64772"
                           yFract="0.74108608"
                           z3="8.89189"
                           zFract="0.39053168"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.62842"
                           xFract="0.47439383"
                           y3="6.47688"
                           yFract="0.72204088"
                           z3="9.10262"
                           zFract="0.39347029"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.62261"
                           xFract="0.72144488"
                           y3="2.01789"
                           yFract="0.22495385"
                           z3="8.90675"
                           zFract="0.39169887"/>
                     <atom elementType="H"
                           id="a70"
                           x3="11.22859"
                           xFract="0.97346734"
                           y3="2.01579"
                           yFract="0.22471974"
                           z3="9.0711"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 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 a57" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</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="1.05387"
                           xFract="0.06711382"
                           y3="0.62592"
                           yFract="0.0697774"
                           z3="5.3786"
                           zFract="0.24951248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37604"
                           xFract="0.06983915"
                           y3="2.87838"
                           yFract="0.32088105"
                           z3="5.51772"
                           zFract="0.24849493"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63333"
                           xFract="0.31783439"
                           y3="0.6011"
                           yFract="0.06701047"
                           z3="5.53614"
                           zFract="0.24953881"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93584"
                           xFract="0.31807012"
                           y3="2.86417"
                           yFract="0.31929692"
                           z3="5.67931"
                           zFract="0.24875124"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20803"
                           xFract="0.14334793"
                           y3="1.26218"
                           yFract="0.1407075"
                           z3="7.62227"
                           zFract="0.35090763"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5013"
                           xFract="0.14395991"
                           y3="3.50239"
                           yFract="0.39044552"
                           z3="7.83364"
                           zFract="0.3534005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8094"
                           xFract="0.39801395"
                           y3="1.20445"
                           yFract="0.13427177"
                           z3="7.73324"
                           zFract="0.34872995"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11019"
                           xFract="0.3967179"
                           y3="3.49211"
                           yFract="0.38929951"
                           z3="7.99058"
                           zFract="0.35328934"/>
                     <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="3.63706"
                           xFract="0.06897243"
                           y3="5.08908"
                           yFract="0.5673293"
                           z3="5.76663"
                           zFract="0.25290014"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9281"
                           xFract="0.0702418"
                           y3="7.31357"
                           yFract="0.81531486"
                           z3="5.80924"
                           zFract="0.24746873"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21407"
                           xFract="0.31824671"
                           y3="5.08604"
                           yFract="0.5669904"
                           z3="5.92449"
                           zFract="0.25291226"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51279"
                           xFract="0.31847036"
                           y3="7.34273"
                           yFract="0.81856561"
                           z3="5.94817"
                           zFract="0.24651237"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79163"
                           xFract="0.14073704"
                           y3="5.80654"
                           yFract="0.64731155"
                           z3="8.10185"
                           zFract="0.35847504"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09096"
                           xFract="0.14193981"
                           y3="8.04666"
                           yFract="0.89703954"
                           z3="7.97605"
                           zFract="0.34505314"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39868"
                           xFract="0.39428175"
                           y3="5.77889"
                           yFract="0.64422914"
                           z3="8.1159"
                           zFract="0.351661"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67216"
                           xFract="0.39454783"
                           y3="7.99088"
                           yFract="0.8908212"
                           z3="8.17966"
                           zFract="0.34729835"/>
                     <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="6.24258"
                           xFract="0.57005355"
                           y3="0.60115"
                           yFract="0.06701604"
                           z3="5.69388"
                           zFract="0.24944708"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49855"
                           xFract="0.56519965"
                           y3="2.87486"
                           yFract="0.32048864"
                           z3="5.83035"
                           zFract="0.24846013"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82785"
                           xFract="0.81890792"
                           y3="0.62005"
                           yFract="0.06912301"
                           z3="5.85592"
                           zFract="0.24959581"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11357"
                           xFract="0.81825144"
                           y3="2.86996"
                           yFract="0.31994239"
                           z3="5.95193"
                           zFract="0.24665508"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41592"
                           xFract="0.64734814"
                           y3="1.2517"
                           yFract="0.13953919"
                           z3="7.9330"
                           zFract="0.3505485"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68951"
                           xFract="0.64397646"
                           y3="3.52939"
                           yFract="0.39345547"
                           z3="8.01454"
                           zFract="0.34691412"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97952"
                           xFract="0.89296497"
                           y3="1.29118"
                           yFract="0.14394041"
                           z3="8.11557"
                           zFract="0.35169336"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27692"
                           xFract="0.89400172"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="8.17903"
                           zFract="0.34720118"/>
                     <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="8.80895"
                           xFract="0.56831157"
                           y3="5.09987"
                           yFract="0.56853217"
                           z3="6.03676"
                           zFract="0.25069509"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09937"
                           xFract="0.5684015"
                           y3="7.34452"
                           yFract="0.81876516"
                           z3="6.12249"
                           zFract="0.24726488"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39223"
                           xFract="0.81798425"
                           y3="5.10057"
                           yFract="0.5686102"
                           z3="6.19727"
                           zFract="0.25080781"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6889"
                           xFract="0.81871166"
                           y3="7.34462"
                           yFract="0.81877631"
                           z3="6.26609"
                           zFract="0.24656328"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96927"
                           xFract="0.64416879"
                           y3="5.75364"
                           yFract="0.64141428"
                           z3="8.29719"
                           zFract="0.35283345"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26786"
                           xFract="0.64548939"
                           y3="7.99035"
                           yFract="0.89076212"
                           z3="8.33647"
                           zFract="0.34720284"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54242"
                           xFract="0.89164501"
                           y3="5.77626"
                           yFract="0.64393595"
                           z3="8.43612"
                           zFract="0.35192131"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85826"
                           xFract="0.89326979"
                           y3="8.03752"
                           yFract="0.89602062"
                           z3="8.45721"
                           zFract="0.34534227"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.46081"
                           xFract="0.23237644"
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 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 a57" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</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="1.05347"
                           xFract="0.06713957"
                           y3="0.62476"
                           yFract="0.06964808"
                           z3="5.37905"
                           zFract="0.24953679"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37576"
                           xFract="0.06983541"
                           y3="2.87796"
                           yFract="0.32083423"
                           z3="5.51776"
                           zFract="0.24849833"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63371"
                           xFract="0.31786613"
                           y3="0.60119"
                           yFract="0.0670205"
                           z3="5.53579"
                           zFract="0.24952106"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93605"
                           xFract="0.31808819"
                           y3="2.86421"
                           yFract="0.31930138"
                           z3="5.67938"
                           zFract="0.24875386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20704"
                           xFract="0.14332053"
                           y3="1.26095"
                           yFract="0.14057037"
                           z3="7.62084"
                           zFract="0.35084512"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50088"
                           xFract="0.14396984"
                           y3="3.50148"
                           yFract="0.39034407"
                           z3="7.83339"
                           zFract="0.35339144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8100"
                           xFract="0.39807251"
                           y3="1.20444"
                           yFract="0.13427065"
                           z3="7.73192"
                           zFract="0.348666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10888"
                           xFract="0.39658738"
                           y3="3.49218"
                           yFract="0.38930731"
                           z3="7.9918"
                           zFract="0.35335052"/>
                     <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="3.63733"
                           xFract="0.06903851"
                           y3="5.08836"
                           yFract="0.56724904"
                           z3="5.76616"
                           zFract="0.2528784"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92833"
                           xFract="0.07029735"
                           y3="7.31297"
                           yFract="0.81524798"
                           z3="5.80918"
                           zFract="0.24746624"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21415"
                           xFract="0.3182872"
                           y3="5.08545"
                           yFract="0.56692463"
                           z3="5.92453"
                           zFract="0.2529149"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51316"
                           xFract="0.31851223"
                           y3="7.34262"
                           yFract="0.81855335"
                           z3="5.9483"
                           zFract="0.24651761"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79133"
                           xFract="0.14074691"
                           y3="5.80584"
                           yFract="0.64723352"
                           z3="8.1004"
                           zFract="0.35840871"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09132"
                           xFract="0.14204347"
                           y3="8.04542"
                           yFract="0.89690131"
                           z3="7.97712"
                           zFract="0.34510463"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39959"
                           xFract="0.39439748"
                           y3="5.77839"
                           yFract="0.6441734"
                           z3="8.11583"
                           zFract="0.35165591"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67189"
                           xFract="0.39455505"
                           y3="7.99028"
                           yFract="0.89075432"
                           z3="8.17879"
                           zFract="0.34725911"/>
                     <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="6.24311"
                           xFract="0.57010367"
                           y3="0.60117"
                           yFract="0.06701827"
                           z3="5.69371"
                           zFract="0.24943751"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49884"
                           xFract="0.56522324"
                           y3="2.87494"
                           yFract="0.32049756"
                           z3="5.83049"
                           zFract="0.24846576"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82826"
                           xFract="0.81893423"
                           y3="0.62029"
                           yFract="0.06914977"
                           z3="5.85584"
                           zFract="0.24959045"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11368"
                           xFract="0.81828206"
                           y3="2.8696"
                           yFract="0.31990225"
                           z3="5.95187"
                           zFract="0.24665254"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41619"
                           xFract="0.64736092"
                           y3="1.25194"
                           yFract="0.13956594"
                           z3="7.93268"
                           zFract="0.35053223"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68928"
                           xFract="0.64395145"
                           y3="3.52944"
                           yFract="0.39346104"
                           z3="8.01357"
                           zFract="0.34686897"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98008"
                           xFract="0.89299911"
                           y3="1.29154"
                           yFract="0.14398054"
                           z3="8.11558"
                           zFract="0.35169162"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27617"
                           xFract="0.89393922"
                           y3="3.53075"
                           yFract="0.39360708"
                           z3="8.1777"
                           zFract="0.34714094"/>
                     <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="8.80951"
                           xFract="0.56834682"
                           y3="5.10021"
                           yFract="0.56857007"
                           z3="6.03659"
                           zFract="0.25068489"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09975"
                           xFract="0.56839603"
                           y3="7.34528"
                           yFract="0.81884989"
                           z3="6.12229"
                           zFract="0.24725309"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39257"
                           xFract="0.81799935"
                           y3="5.10089"
                           yFract="0.56864588"
                           z3="6.19696"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</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>
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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="1.05267"
                           xFract="0.06718829"
                           y3="0.62249"
                           yFract="0.06939502"
                           z3="5.37994"
                           zFract="0.24958485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37523"
                           xFract="0.0698286"
                           y3="2.87716"
                           yFract="0.32074504"
                           z3="5.51784"
                           zFract="0.24850497"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63446"
                           xFract="0.31792863"
                           y3="0.60137"
                           yFract="0.06704057"
                           z3="5.53512"
                           zFract="0.24948701"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93646"
                           xFract="0.31812283"
                           y3="2.8643"
                           yFract="0.31931141"
                           z3="5.67952"
                           zFract="0.24875913"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2051"
                           xFract="0.14326628"
                           y3="1.25855"
                           yFract="0.14030282"
                           z3="7.61802"
                           zFract="0.35072176"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50004"
                           xFract="0.14398749"
                           y3="3.4997"
                           yFract="0.39014564"
                           z3="7.83292"
                           zFract="0.35337468"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81118"
                           xFract="0.39818879"
                           y3="1.2044"
                           yFract="0.1342662"
                           z3="7.72933"
                           zFract="0.34854055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10631"
                           xFract="0.39633063"
                           y3="3.49233"
                           yFract="0.38932403"
                           z3="7.99417"
                           zFract="0.35346943"/>
                     <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="3.63786"
                           xFract="0.06916748"
                           y3="5.08696"
                           yFract="0.56709297"
                           z3="5.76524"
                           zFract="0.25283583"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92877"
                           xFract="0.07040541"
                           y3="7.31179"
                           yFract="0.81511643"
                           z3="5.80905"
                           zFract="0.24746081"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21431"
                           xFract="0.31836597"
                           y3="5.08431"
                           yFract="0.56679754"
                           z3="5.92462"
                           zFract="0.25292058"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51388"
                           xFract="0.31859405"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.94855"
                           zFract="0.24652769"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79074"
                           xFract="0.14076485"
                           y3="5.80449"
                           yFract="0.64708302"
                           z3="8.09758"
                           zFract="0.3582797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09201"
                           xFract="0.14224622"
                           y3="8.04297"
                           yFract="0.89662818"
                           z3="7.97921"
                           zFract="0.34520527"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40137"
                           xFract="0.39462451"
                           y3="5.7774"
                           yFract="0.64406304"
                           z3="8.11569"
                           zFract="0.35164582"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67138"
                           xFract="0.39457016"
                           y3="7.98912"
                           yFract="0.890625"
                           z3="8.17708"
                           zFract="0.34718189"/>
                     <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="6.24413"
                           xFract="0.57019949"
                           y3="0.60122"
                           yFract="0.06702385"
                           z3="5.6934"
                           zFract="0.24941986"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49941"
                           xFract="0.56527001"
                           y3="2.87509"
                           yFract="0.32051428"
                           z3="5.83078"
                           zFract="0.24847753"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82904"
                           xFract="0.81898353"
                           y3="0.62076"
                           yFract="0.06920216"
                           z3="5.85569"
                           zFract="0.24958035"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11388"
                           xFract="0.81834138"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.95174"
                           zFract="0.24664704"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41673"
                           xFract="0.64738813"
                           y3="1.25239"
                           yFract="0.13961611"
                           z3="7.93206"
                           zFract="0.35050069"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68883"
                           xFract="0.64390296"
                           y3="3.52953"
                           yFract="0.39347108"
                           z3="8.01166"
                           zFract="0.34678006"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98119"
                           xFract="0.89306809"
                           y3="1.29223"
                           yFract="0.14405746"
                           z3="8.11558"
                           zFract="0.35168726"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27469"
                           xFract="0.89381559"
                           y3="3.5304"
                           yFract="0.39356807"
                           z3="8.1751"
                           zFract="0.34702321"/>
                     <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"
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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="a58 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
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               <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>
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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="1.05256"
                           xFract="0.06722819"
                           y3="0.62158"
                           yFract="0.06929358"
                           z3="5.37956"
                           zFract="0.24956877"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37588"
                           xFract="0.06987644"
                           y3="2.87743"
                           yFract="0.32077514"
                           z3="5.51746"
                           zFract="0.24848472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63534"
                           xFract="0.31803535"
                           y3="0.60098"
                           yFract="0.06699709"
                           z3="5.53492"
                           zFract="0.24947569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93645"
                           xFract="0.31814241"
                           y3="2.86393"
                           yFract="0.31927016"
                           z3="5.6803"
                           zFract="0.24879655"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20578"
                           xFract="0.14332701"
                           y3="1.25864"
                           yFract="0.14031286"
                           z3="7.61757"
                           zFract="0.35069843"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49917"
                           xFract="0.14394837"
                           y3="3.49889"
                           yFract="0.39005534"
                           z3="7.83274"
                           zFract="0.35337005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81205"
                           xFract="0.398279"
                           y3="1.20429"
                           yFract="0.13425393"
                           z3="7.72863"
                           zFract="0.34850521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1057"
                           xFract="0.3962339"
                           y3="3.49301"
                           yFract="0.38939984"
                           z3="7.99417"
                           zFract="0.35347006"/>
                     <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="3.63836"
                           xFract="0.06924691"
                           y3="5.0864"
                           yFract="0.56703054"
                           z3="5.76448"
                           zFract="0.25279949"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92892"
                           xFract="0.07048099"
                           y3="7.31069"
                           yFract="0.8149938"
                           z3="5.80921"
                           zFract="0.24746976"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21412"
                           xFract="0.31834094"
                           y3="5.08443"
                           yFract="0.56681092"
                           z3="5.92397"
                           zFract="0.25289028"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51431"
                           xFract="0.31867338"
                           y3="7.34172"
                           yFract="0.81845302"
                           z3="5.94785"
                           zFract="0.24649458"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79124"
                           xFract="0.14090314"
                           y3="5.80287"
                           yFract="0.64690242"
                           z3="8.09833"
                           zFract="0.35831633"/>
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                           id="a30"
                           x3="6.09177"
                           xFract="0.14229077"
                           y3="8.04175"
                           yFract="0.89649218"
                           z3="7.97985"
                           zFract="0.34523817"/>
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                           x3="7.40079"
                           xFract="0.39464675"
                           y3="5.77599"
                           yFract="0.64390585"
                           z3="8.11533"
                           zFract="0.35163288"/>
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                           id="a32"
                           x3="8.67225"
                           xFract="0.39463094"
                           y3="7.98954"
                           yFract="0.89067182"
                           z3="8.17724"
                           zFract="0.34718622"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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="6.24388"
                           xFract="0.57019032"
                           y3="0.60095"
                           yFract="0.06699375"
                           z3="5.69374"
                           zFract="0.24943707"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49821"
                           xFract="0.56512569"
                           y3="2.8756"
                           yFract="0.32057113"
                           z3="5.83044"
                           zFract="0.24846411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82919"
                           xFract="0.81899747"
                           y3="0.62077"
                           yFract="0.06920328"
                           z3="5.85558"
                           zFract="0.24957471"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11334"
                           xFract="0.81831139"
                           y3="2.86848"
                           yFract="0.3197774"
                           z3="5.95184"
                           zFract="0.24665398"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41624"
                           xFract="0.64728301"
                           y3="1.25343"
                           yFract="0.13973205"
                           z3="7.93238"
                           zFract="0.35051545"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68827"
                           xFract="0.64386604"
                           y3="3.52922"
                           yFract="0.39343652"
                           z3="8.01228"
                           zFract="0.34681143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98146"
                           xFract="0.89308086"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="8.11667"
                           zFract="0.35173748"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27476"
                           xFract="0.89385901"
                           y3="3.52974"
                           yFract="0.39349449"
                           z3="8.17478"
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.39">
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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"
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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"/>
                     <atom elementType="Cu"
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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="1.05251"
                           xFract="0.06724557"
                           y3="0.62118"
                           yFract="0.06924898"
                           z3="5.37939"
                           zFract="0.24956157"/>
                     <atom elementType="Cu"
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                           x3="2.37616"
                           xFract="0.06989684"
                           y3="2.87755"
                           yFract="0.32078852"
                           z3="5.5173"
                           zFract="0.24847617"/>
                     <atom elementType="Cu"
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                           x3="3.63573"
                           xFract="0.31808249"
                           y3="0.60081"
                           yFract="0.06697814"
                           z3="5.53484"
                           zFract="0.24947108"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93644"
                           xFract="0.31814977"
                           y3="2.86378"
                           yFract="0.31925344"
                           z3="5.68064"
                           zFract="0.24881286"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20608"
                           xFract="0.14335323"
                           y3="1.25869"
                           yFract="0.14031843"
                           z3="7.61737"
                           zFract="0.35068805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49879"
                           xFract="0.14393108"
                           y3="3.49854"
                           yFract="0.39001632"
                           z3="7.83267"
                           zFract="0.35336843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81243"
                           xFract="0.39831851"
                           y3="1.20424"
                           yFract="0.13424836"
                           z3="7.72832"
                           zFract="0.34848958"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10543"
                           xFract="0.3961917"
                           y3="3.4933"
                           yFract="0.38943217"
                           z3="7.99416"
                           zFract="0.35346988"/>
                     <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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                           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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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06928151"
                           y3="5.08616"
                           yFract="0.56700378"
                           z3="5.76416"
                           zFract="0.25278417"/>
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                           id="a26"
                           x3="4.92898"
                           xFract="0.07051345"
                           y3="7.31021"
                           yFract="0.81494029"
                           z3="5.80929"
                           zFract="0.24747416"/>
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                           x3="6.21404"
                           xFract="0.31832988"
                           y3="5.08449"
                           yFract="0.56681761"
                           z3="5.92369"
                           zFract="0.25287721"/>
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                           xFract="0.31870688"
                           y3="7.34143"
                           yFract="0.81842069"
                           z3="5.94755"
                           zFract="0.2464804"/>
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                           x3="4.79145"
                           xFract="0.14096287"
                           y3="5.80216"
                           yFract="0.64682327"
                           z3="8.09866"
                           zFract="0.35833247"/>
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                           xFract="0.14231053"
                           y3="8.04122"
                           yFract="0.89643309"
                           z3="7.98013"
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                           xFract="0.39465701"
                           y3="5.77537"
                           yFract="0.64383673"
                           z3="8.11517"
                           zFract="0.35162709"/>
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                           x3="8.67262"
                           xFract="0.39465726"
                           y3="7.98971"
                           yFract="0.89069077"
                           z3="8.17732"
                           zFract="0.34718864"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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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"
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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"/>
                     <atom elementType="Cu"
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                           x3="6.24377"
                           xFract="0.57018635"
                           y3="0.60083"
                           yFract="0.06698037"
                           z3="5.69388"
                           zFract="0.24944418"/>
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                           x3="7.49769"
                           xFract="0.56506321"
                           y3="2.87582"
                           yFract="0.32059566"
                           z3="5.83029"
                           zFract="0.24845817"/>
                     <atom elementType="Cu"
                           id="a43"
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                           xFract="0.81900272"
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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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                           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="1.05294"
                           xFract="0.06728214"
                           y3="0.62127"
                           yFract="0.06925902"
                           z3="5.37937"
                           zFract="0.24955923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37654"
                           xFract="0.06993746"
                           y3="2.87748"
                           yFract="0.32078071"
                           z3="5.51705"
                           zFract="0.2484634"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63556"
                           xFract="0.31807883"
                           y3="0.60058"
                           yFract="0.0669525"
                           z3="5.53469"
                           zFract="0.24946488"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93603"
                           xFract="0.31812569"
                           y3="2.8635"
                           yFract="0.31922223"
                           z3="5.68073"
                           zFract="0.24881876"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20595"
                           xFract="0.14335455"
                           y3="1.25844"
                           yFract="0.14029056"
                           z3="7.6170"
                           zFract="0.3506714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49828"
                           xFract="0.14388567"
                           y3="3.49847"
                           yFract="0.39000852"
                           z3="7.83226"
                           zFract="0.35335069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81245"
                           xFract="0.39831211"
                           y3="1.20439"
                           yFract="0.13426508"
                           z3="7.72878"
                           zFract="0.34851096"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10597"
                           xFract="0.39622502"
                           y3="3.49364"
                           yFract="0.38947007"
                           z3="7.99286"
                           zFract="0.35340646"/>
                     <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="3.63871"
                           xFract="0.06928241"
                           y3="5.08637"
                           yFract="0.56702719"
                           z3="5.76411"
                           zFract="0.25278109"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9289"
                           xFract="0.07051182"
                           y3="7.3101"
                           yFract="0.81492803"
                           z3="5.80946"
                           zFract="0.24748259"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21398"
                           xFract="0.31830187"
                           y3="5.08489"
                           yFract="0.5668622"
                           z3="5.92296"
                           zFract="0.2528423"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51452"
                           xFract="0.31871589"
                           y3="7.34132"
                           yFract="0.81840843"
                           z3="5.94762"
                           zFract="0.2464838"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79122"
                           xFract="0.1409784"
                           y3="5.80148"
                           yFract="0.64674747"
                           z3="8.09976"
                           zFract="0.35838613"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09171"
                           xFract="0.14232106"
                           y3="8.0411"
                           yFract="0.89641972"
                           z3="7.97974"
                           zFract="0.34523425"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40075"
                           xFract="0.39467565"
                           y3="5.7754"
                           yFract="0.64384008"
                           z3="8.11545"
                           zFract="0.35163964"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6728"
                           xFract="0.39467577"
                           y3="7.98969"
                           yFract="0.89068854"
                           z3="8.17798"
                           zFract="0.34721928"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2439"
                           xFract="0.57021391"
                           y3="0.60056"
                           yFract="0.06695027"
                           z3="5.69391"
                           zFract="0.24944567"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49713"
                           xFract="0.56500241"
                           y3="2.87594"
                           yFract="0.32060904"
                           z3="5.83008"
                           zFract="0.24844969"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82874"
                           xFract="0.81896564"
                           y3="0.62056"
                           yFract="0.06917987"
                           z3="5.85573"
                           zFract="0.24958343"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11274"
                           xFract="0.81826506"
                           y3="2.86827"
                           yFract="0.31975399"
                           z3="5.95187"
                           zFract="0.24665747"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41635"
                           xFract="0.64725755"
                           y3="1.25408"
                           yFract="0.13980451"
                           z3="7.93254"
                           zFract="0.35052159"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68774"
                           xFract="0.64381481"
                           y3="3.52922"
                           yFract="0.39343652"
                           z3="8.01351"
                           zFract="0.34687095"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9814"
                           xFract="0.89313282"
                           y3="1.29143"
                           yFract="0.14396828"
                           z3="8.11712"
                           zFract="0.3517606"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27513"
                           xFract="0.893897"
                           y3="3.5297"
                           yFract="0.39349003"
                           z3="8.17493"
                           zFract="0.34701509"/>
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                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           id="a50"
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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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"/>
                     <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="8.81088"
                           xFract="0.56848259"
                           y3="5.10015"
                           yFract="0.56856338"
                           z3="6.03623"
                           zFract="0.25066406"/>
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                           x3="10.10114"
                           xFract="0.56841989"
                           y3="7.34727"
                           yFract="0.81907173"
                           z3="6.12194"
                           zFract="0.24722925"/>
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                           xFract="0.81810299"
                           y3="5.10066"
                           yFract="0.56862024"
                           z3="6.19568"
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                           xFract="0.81892743"
                           y3="7.34251"
                           yFract="0.81854109"
                           z3="6.26531"
                           zFract="0.24652708"/>
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                           y3="5.75477"
                           yFract="0.64154025"
                           z3="8.29896"
                           zFract="0.35291331"/>
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                           y3="7.99011"
                           yFract="0.89073536"
                           z3="8.33752"
                           zFract="0.34724781"/>
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                           xFract="0.8916713"
                           y3="5.77563"
                           yFract="0.64386572"
                           z3="8.43369"
                           zFract="0.35180805"/>
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                           xFract="0.89332754"
                           y3="8.03789"
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                           z3="8.45688"
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                  <formula concise="H8BrCu64">
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                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.41">
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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"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05344"
                           xFract="0.06732547"
                           y3="0.62136"
                           yFract="0.06926905"
                           z3="5.37935"
                           zFract="0.2495567"/>
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                           x3="2.37699"
                           xFract="0.0699854"
                           y3="2.8774"
                           yFract="0.3207718"
                           z3="5.51678"
                           zFract="0.24844951"/>
                     <atom elementType="Cu"
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                           x3="3.63537"
                           xFract="0.3180749"
                           y3="0.60032"
                           yFract="0.06692352"
                           z3="5.53452"
                           zFract="0.24945785"/>
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                           id="a12"
                           x3="4.93557"
                           xFract="0.31809844"
                           y3="2.86319"
                           yFract="0.31918767"
                           z3="5.68083"
                           zFract="0.24882532"/>
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                           x3="2.2058"
                           xFract="0.1433556"
                           y3="1.25816"
                           yFract="0.14025935"
                           z3="7.61657"
                           zFract="0.35065203"/>
                     <atom elementType="Cu"
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                           xFract="0.14383252"
                           y3="3.4984"
                           yFract="0.39000071"
                           z3="7.83179"
                           zFract="0.35333035"/>
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                           x3="4.81248"
                           xFract="0.39830502"
                           y3="1.20457"
                           yFract="0.13428515"
                           z3="7.72932"
                           zFract="0.34853604"/>
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                           x3="6.1066"
                           xFract="0.3962637"
                           y3="3.49404"
                           yFract="0.38951466"
                           z3="7.99134"
                           zFract="0.35333231"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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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"
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                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.08661"
                           yFract="0.56705395"
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                           y3="7.30996"
                           yFract="0.81491242"
                           z3="5.80966"
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                           xFract="0.318269"
                           y3="5.08536"
                           yFract="0.5669146"
                           z3="5.92212"
                           zFract="0.25280211"/>
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                           xFract="0.31872642"
                           y3="7.3412"
                           yFract="0.81839505"
                           z3="5.9477"
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                           xFract="0.14099617"
                           y3="5.80069"
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                           zFract="0.35844858"/>
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                           yFract="0.89640411"
                           z3="7.97929"
                           zFract="0.34521309"/>
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                           y3="5.77542"
                           yFract="0.64384231"
                           z3="8.11577"
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                           xFract="0.39469677"
                           y3="7.98966"
                           yFract="0.8906852"
                           z3="8.17875"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           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="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <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="1.05337"
                           xFract="0.06731926"
                           y3="0.62135"
                           yFract="0.06926793"
                           z3="5.37935"
                           zFract="0.24955691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37692"
                           xFract="0.06997808"
                           y3="2.87741"
                           yFract="0.32077291"
                           z3="5.51682"
                           zFract="0.24845158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6354"
                           xFract="0.31807558"
                           y3="0.60036"
                           yFract="0.06692798"
                           z3="5.53454"
                           zFract="0.24945864"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31810243"
                           y3="2.86324"
                           yFract="0.31919324"
                           z3="5.68081"
                           zFract="0.24882409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20582"
                           xFract="0.14335476"
                           y3="1.25821"
                           yFract="0.14026492"
                           z3="7.61664"
                           zFract="0.35065519"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49778"
                           xFract="0.14384067"
                           y3="3.49841"
                           yFract="0.39000183"
                           z3="7.83186"
                           zFract="0.35333337"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81247"
                           xFract="0.39830571"
                           y3="1.20454"
                           yFract="0.1342818"
                           z3="7.72924"
                           zFract="0.34853235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10651"
                           xFract="0.39625833"
                           y3="3.49398"
                           yFract="0.38950797"
                           z3="7.99157"
                           zFract="0.35334351"/>
                     <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="3.63885"
                           xFract="0.06928428"
                           y3="5.08658"
                           yFract="0.5670506"
                           z3="5.76407"
                           zFract="0.25277844"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92882"
                           xFract="0.07051075"
                           y3="7.30998"
                           yFract="0.81491465"
                           z3="5.80963"
                           zFract="0.24749103"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21392"
                           xFract="0.31827385"
                           y3="5.08529"
                           yFract="0.56690679"
                           z3="5.92225"
                           zFract="0.25280833"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51455"
                           xFract="0.31872434"
                           y3="7.34122"
                           yFract="0.81839728"
                           z3="5.94769"
                           zFract="0.24648718"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79099"
                           xFract="0.14099337"
                           y3="5.80081"
                           yFract="0.64667278"
                           z3="8.10085"
                           zFract="0.35843931"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09176"
                           xFract="0.14233256"
                           y3="8.04098"
                           yFract="0.89640634"
                           z3="7.97936"
                           zFract="0.34521639"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40096"
                           xFract="0.39469483"
                           y3="5.77542"
                           yFract="0.64384231"
                           z3="8.11572"
                           zFract="0.35165173"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67297"
                           xFract="0.39469387"
                           y3="7.98966"
                           yFract="0.8906852"
                           z3="8.17863"
                           zFract="0.34724948"/>
                     <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="6.24403"
                           xFract="0.57024036"
                           y3="0.60031"
                           yFract="0.0669224"
                           z3="5.69393"
                           zFract="0.24944666"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49657"
                           xFract="0.56494106"
                           y3="2.87607"
                           yFract="0.32062353"
                           z3="5.82988"
                           zFract="0.24844166"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82824"
                           xFract="0.81892952"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.85593"
                           zFract="0.24959467"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11237"
                           xFract="0.81823151"
                           y3="2.86823"
                           yFract="0.31974953"
                           z3="5.95186"
                           zFract="0.24665814"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41667"
                           xFract="0.64727737"
                           y3="1.25428"
                           yFract="0.13982681"
                           z3="7.93256"
                           zFract="0.35052128"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68746"
                           xFract="0.64377997"
                           y3="3.52936"
                           yFract="0.39345213"
                           z3="8.01446"
                           zFract="0.34691632"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98123"
                           xFract="0.89317913"
                           y3="1.2903"
                           yFract="0.14384231"
                           z3="8.11711"
                           zFract="0.35176251"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27545"
                           xFract="0.8939146"
                           y3="3.52994"
                           yFract="0.39351678"
                           z3="8.17521"
                           zFract="0.34702697"/>
                     <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="8.81089"
                           xFract="0.56851187"
                           y3="5.09964"
                           yFract="0.56850653"
                           z3="6.03648"
                           zFract="0.25067667"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1012"
                           xFract="0.56846567"
                           y3="7.34655"
                           yFract="0.81899147"
                           z3="6.12218"
                           zFract="0.2472416"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39321"
                           xFract="0.8181062"
                           y3="5.10008"
                           yFract="0.56855558"
                           z3="6.19574"
                           zFract="0.25073366"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69003"
                           xFract="0.81895861"
                           y3="7.34214"
                           yFract="0.81849984"
                           z3="6.26546"
                           zFract="0.24653446"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97001"
                           xFract="0.64421922"
                           y3="5.75402"
                           yFract="0.64145664"
                           z3="8.29864"
                           zFract="0.35289905"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26949"
                           xFract="0.64566527"
                           y3="7.99002"
                           yFract="0.89072533"
                           z3="8.3382"
                           zFract="0.34728025"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54225"
                           xFract="0.8916569"
                           y3="5.77575"
                           yFract="0.64387909"
                           z3="8.4335"
                           zFract="0.35179912"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85924"
                           xFract="0.89332898"
                           y3="8.03816"
                           yFract="0.89609197"
                           z3="8.45624"
                           zFract="0.34529264"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.46171"
                           xFract="0.23337748"
                           y3="1.82325"
                           yFract="0.20325543"
                           z3="8.5567"
                           zFract="0.39041107"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.05584"
                           xFract="0.48465483"
                           y3="1.81394"
                           yFract="0.20221755"
                           z3="8.7141"
                           zFract="0.39036257"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.10364"
                           xFract="0.22168373"
                           y3="6.63271"
                           yFract="0.73941277"
                           z3="8.89394"
                           zFract="0.39065614"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.63071"
                           xFract="0.47445137"
                           y3="6.47983"
                           yFract="0.72236975"
                           z3="9.10145"
                           zFract="0.39340359"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.62638"
                           xFract="0.72173545"
                           y3="2.01922"
                           yFract="0.22510212"
                           z3="8.90582"
                           zFract="0.39164192"/>
                     <atom elementType="H"
                           id="a70"
                           x3="11.22976"
                           xFract="0.97340329"
                           y3="2.01898"
                           yFract="0.22507536"
                           z3="9.06814"
                           zFract="0.39178356"/>
                     <atom elementType="H"
                           id="a71"
                           x3="11.20159"
                           xFract="0.72283434"
                           y3="6.48217"
                           yFract="0.72263061"
                           z3="9.25957"
                           zFract="0.39343667"/>
                     <atom elementType="H"
                           id="a72"
                           x3="13.73844"
                           xFract="0.95991968"
                           y3="6.62872"
                           yFract="0.73896797"
                           z3="9.36556"
                           zFract="0.39086919"/>
                     <atom elementType="Br"
                           id="a73"
                           x3="4.69042"
                           xFract="0.22344625"
                           y3="4.14094"
                           yFract="0.4616309"
                           z3="10.08557"
                           zFract="0.4550804"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8BrCu64">
                     <atomArray count="8 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">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 73</array>
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="73">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 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="73">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 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">-116.70953252</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-116.68666356</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-116.70190953</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5348</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2144487E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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               <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="1.05337"
                        xFract="0.06731926"
                        y3="0.62135"
                        yFract="0.06926793"
                        z3="5.37935"
                        zFract="0.24955691"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.37692"
                        xFract="0.06997808"
                        y3="2.87741"
                        yFract="0.32077291"
                        z3="5.51682"
                        zFract="0.24845158"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6354"
                        xFract="0.31807558"
                        y3="0.60036"
                        yFract="0.06692798"
                        z3="5.53454"
                        zFract="0.24945864"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93564"
                        xFract="0.31810243"
                        y3="2.86324"
                        yFract="0.31919324"
                        z3="5.68081"
                        zFract="0.24882409"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20582"
                        xFract="0.14335476"
                        y3="1.25821"
                        yFract="0.14026492"
                        z3="7.61664"
                        zFract="0.35065519"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.49778"
                        xFract="0.14384067"
                        y3="3.49841"
                        yFract="0.39000183"
                        z3="7.83186"
                        zFract="0.35333337"/>
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                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a68" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="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 a49" 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="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 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 a57" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a69" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a69" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a69" order="S"/>
                  <bond atomRefs2="a47 a70" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a70" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a71" order="S"/>
                  <bond atomRefs2="a61 a68" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a71" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a71" order="S"/>
                  <bond atomRefs2="a64 a72" order="S"/>
               </bondArray>
               <formula concise="H8BrCu64">
                  <atomArray count="8 1 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4146.847999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
