<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-19T15:46:07.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.07630587"
                        xFract="0.0710324"
                        y3="0.59440919"
                        yFract="0.06626458"
                        z3="5.3670558"
                        zFract="0.24895606"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35284419"
                        xFract="0.06926501"
                        y3="2.84834148"
                        yFract="0.31753236"
                        z3="5.52532954"
                        zFract="0.24897082"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64652952"
                        xFract="0.31842901"
                        y3="0.61336895"
                        yFract="0.06837821"
                        z3="5.51543897"
                        zFract="0.24850419"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92904513"
                        xFract="0.31761221"
                        y3="2.86058792"
                        yFract="0.31889759"
                        z3="5.73679949"
                        zFract="0.25148743"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20127336"
                        xFract="0.14101267"
                        y3="1.29247165"
                        yFract="0.1440844"
                        z3="7.54288485"
                        zFract="0.34713356"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52406795"
                        xFract="0.14427161"
                        y3="3.53640975"
                        yFract="0.39423803"
                        z3="7.73561555"
                        zFract="0.34865617"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80223029"
                        xFract="0.39224154"
                        y3="1.29591864"
                        yFract="0.14446867"
                        z3="7.72961158"
                        zFract="0.3484268"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08438063"
                        xFract="0.39277583"
                        y3="3.51817145"
                        yFract="0.39220483"
                        z3="7.88836603"
                        zFract="0.34850094"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.6441438"
                        xFract="0.06890942"
                        y3="5.10254557"
                        yFract="0.56883044"
                        z3="5.69572889"
                        zFract="0.24951425"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.91052357"
                        xFract="0.06645873"
                        y3="7.35109939"
                        yFract="0.81949863"
                        z3="5.84892994"
                        zFract="0.24932813"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22130187"
                        xFract="0.31826963"
                        y3="5.0982159"
                        yFract="0.56834777"
                        z3="5.84857474"
                        zFract="0.24929168"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51251936"
                        xFract="0.31945882"
                        y3="7.32445876"
                        yFract="0.81652874"
                        z3="6.02855583"
                        zFract="0.25033382"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79593665"
                        xFract="0.14354459"
                        y3="5.76347859"
                        yFract="0.64251108"
                        z3="7.85655579"
                        zFract="0.34696901"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.10274029"
                        xFract="0.14351853"
                        y3="8.03873682"
                        yFract="0.89615627"
                        z3="8.03095475"
                        zFract="0.34762112"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.41096133"
                        xFract="0.39633222"
                        y3="5.76334368"
                        yFract="0.64249604"
                        z3="8.07057249"
                        zFract="0.34951435"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68956139"
                        xFract="0.39654031"
                        y3="7.9852906"
                        yFract="0.8901981"
                        z3="8.20192086"
                        zFract="0.34830706"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.22061652"
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                        y3="0.62273137"
                        yFract="0.06942193"
                        z3="5.69516238"
                        zFract="0.24953488"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.51914985"
                        xFract="0.56919413"
                        y3="2.83878647"
                        yFract="0.31646717"
                        z3="5.84648819"
                        zFract="0.24922184"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.80780185"
                        xFract="0.81795965"
                        y3="0.6022281"
                        yFract="0.06713623"
                        z3="5.83442068"
                        zFract="0.24866974"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10667405"
                        xFract="0.81707412"
                        y3="2.87915712"
                        yFract="0.32096768"
                        z3="6.01067043"
                        zFract="0.24942921"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.40864611"
                        xFract="0.64383481"
                        y3="1.30230599"
                        yFract="0.14518073"
                        z3="7.87282856"
                        zFract="0.34764791"/>
                  <atom elementType="Cu"
                        id="a46"
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                        z3="8.02785707"
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                        id="a47"
                        x3="10.0014456"
                        xFract="0.89481498"
                        y3="1.29603167"
                        yFract="0.14448127"
                        z3="7.956198"
                        zFract="0.34410767"/>
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                        id="a48"
                        x3="11.24848522"
                        xFract="0.89219306"
                        y3="3.51400307"
                        yFract="0.39174014"
                        z3="8.18982494"
                        zFract="0.34782048"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
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                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
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                        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"
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                        y3="5.09347594"
                        yFract="0.56781936"
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                        id="a58"
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                        id="a59"
                        x3="11.4056761"
                        xFract="0.81960237"
                        y3="5.09483708"
                        yFract="0.5679711"
                        z3="6.13641586"
                        zFract="0.24790934"/>
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                        id="a60"
                        x3="12.68921501"
                        xFract="0.81945182"
                        y3="7.33183957"
                        yFract="0.81735155"
                        z3="6.34340616"
                        zFract="0.25022914"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97246211"
                        xFract="0.64294742"
                        y3="5.78119087"
                        yFract="0.64448564"
                        z3="8.10984192"
                        zFract="0.34394484"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.24181125"
                        xFract="0.64305784"
                        y3="7.9887933"
                        yFract="0.89058858"
                        z3="8.3560723"
                        zFract="0.34820484"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.53679737"
                        xFract="0.89051208"
                        y3="5.78687432"
                        yFract="0.64511923"
                        z3="8.33797863"
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                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 5 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <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"/>
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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"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07631"
                           xFract="0.07103275"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.36706"
                           zFract="0.24895624"/>
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                           id="a10"
                           x3="2.35284"
                           xFract="0.06926469"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.52533"
                           zFract="0.24897086"/>
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                           id="a11"
                           x3="3.64653"
                           xFract="0.318429"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.51544"
                           zFract="0.24850424"/>
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                           id="a12"
                           x3="4.92905"
                           xFract="0.31761257"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.7368"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20127"
                           xFract="0.14101244"
                           y3="1.29247"
                           yFract="0.14408422"
                           z3="7.54288"
                           zFract="0.34713334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.14427179"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="7.73562"
                           zFract="0.34865637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80223"
                           xFract="0.39224144"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.72961"
                           zFract="0.34842672"/>
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                           id="a16"
                           x3="6.08438"
                           xFract="0.39277585"
                           y3="3.51817"
                           yFract="0.39220467"
                           z3="7.88837"
                           zFract="0.34850113"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64414"
                           xFract="0.06890881"
                           y3="5.10255"
                           yFract="0.56883093"
                           z3="5.69573"
                           zFract="0.24951431"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06645835"
                           y3="7.3511"
                           yFract="0.8194987"
                           z3="5.84893"
                           zFract="0.24932814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31826922"
                           y3="5.09822"
                           yFract="0.56834823"
                           z3="5.84857"
                           zFract="0.24929145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31945881"
                           y3="7.32446"
                           yFract="0.81652888"
                           z3="6.02856"
                           zFract="0.25033401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79594"
                           xFract="0.14354484"
                           y3="5.76348"
                           yFract="0.64251124"
                           z3="7.85656"
                           zFract="0.3469692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10274"
                           xFract="0.14351833"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.03095"
                           zFract="0.34762089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41096"
                           xFract="0.3963323"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.07057"
                           zFract="0.34951424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39654021"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20192"
                           zFract="0.34830702"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22062"
                           xFract="0.56673243"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.69516"
                           zFract="0.24953476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56919395"
                           y3="2.83879"
                           yFract="0.31646756"
                           z3="5.84649"
                           zFract="0.24922192"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8078"
                           xFract="0.81795937"
                           y3="0.60223"
                           yFract="0.06713644"
                           z3="5.83442"
                           zFract="0.24866971"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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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="1.07582"
                           xFract="0.07098539"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.3662"
                           zFract="0.24891711"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35479"
                           xFract="0.06939321"
                           y3="2.84942"
                           yFract="0.31765259"
                           z3="5.52765"
                           zFract="0.24907281"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64654"
                           xFract="0.3183922"
                           y3="0.61405"
                           yFract="0.06845413"
                           z3="5.51638"
                           zFract="0.24854739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92931"
                           xFract="0.3177793"
                           y3="2.85804"
                           yFract="0.31861355"
                           z3="5.7298"
                           zFract="0.2511609"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20165"
                           xFract="0.14103529"
                           y3="1.29272"
                           yFract="0.14411209"
                           z3="7.54235"
                           zFract="0.34710684"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53621"
                           xFract="0.14521263"
                           y3="3.5406"
                           yFract="0.39470516"
                           z3="7.75403"
                           zFract="0.34948237"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80194"
                           xFract="0.39244663"
                           y3="1.29172"
                           yFract="0.14400061"
                           z3="7.72923"
                           zFract="0.34841666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07106"
                           xFract="0.39121507"
                           y3="3.52309"
                           yFract="0.39275315"
                           z3="7.90512"
                           zFract="0.3493211"/>
                     <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="3.64222"
                           xFract="0.06863825"
                           y3="5.10408"
                           yFract="0.5690015"
                           z3="5.69023"
                           zFract="0.24925797"/>
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                           id="a26"
                           x3="4.91056"
                           xFract="0.06659327"
                           y3="7.34874"
                           yFract="0.81923561"
                           z3="5.85101"
                           zFract="0.24943004"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22364"
                           xFract="0.31839768"
                           y3="5.09998"
                           yFract="0.56854443"
                           z3="5.84325"
                           zFract="0.24903093"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51233"
                           xFract="0.3194299"
                           y3="7.32465"
                           yFract="0.81655006"
                           z3="6.02946"
                           zFract="0.25037668"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79539"
                           xFract="0.14414249"
                           y3="5.75176"
                           yFract="0.64120469"
                           z3="7.87114"
                           zFract="0.3476778"/>
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                           id="a30"
                           x3="6.10204"
                           xFract="0.14352896"
                           y3="8.03733"
                           yFract="0.89599944"
                           z3="8.03158"
                           zFract="0.34765497"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41438"
                           xFract="0.39658237"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="8.0703"
                           zFract="0.34948922"/>
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                           id="a32"
                           x3="8.68909"
                           xFract="0.39648089"
                           y3="7.98554"
                           yFract="0.8902259"
                           z3="8.20207"
                           zFract="0.34831504"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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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="6.22042"
                           xFract="0.56667589"
                           y3="0.6234"
                           yFract="0.06949647"
                           z3="5.69615"
                           zFract="0.2495809"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51702"
                           xFract="0.56892586"
                           y3="2.83991"
                           yFract="0.31659242"
                           z3="5.84866"
                           zFract="0.24932851"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80844"
                           xFract="0.81802068"
                           y3="0.60224"
                           yFract="0.06713756"
                           z3="5.83356"
                           zFract="0.2486273"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10675"
                           xFract="0.81709963"
                           y3="2.87883"
                           yFract="0.32093121"
                           z3="6.00944"
                           zFract="0.24937152"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40844"
                           xFract="0.64378745"
                           y3="1.3028"
                           yFract="0.1452358"
                           z3="7.87232"
                           zFract="0.3476237"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72947"
                           xFract="0.64876932"
                           y3="3.51264"
                           yFract="0.39158818"
                           z3="8.02925"
                           zFract="0.34752036"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00137"
                           xFract="0.89480832"
                           y3="1.29602"
                           yFract="0.14447997"
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <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="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <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="1.07361"
                           xFract="0.07077009"
                           y3="0.59444"
                           yFract="0.06626802"
                           z3="5.36233"
                           zFract="0.24874097"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36355"
                           xFract="0.06997066"
                           y3="2.85427"
                           yFract="0.31819327"
                           z3="5.53811"
                           zFract="0.24953262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6466"
                           xFract="0.31822752"
                           y3="0.61712"
                           yFract="0.06879638"
                           z3="5.52062"
                           zFract="0.24874201"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93051"
                           xFract="0.31853113"
                           y3="2.84659"
                           yFract="0.31733711"
                           z3="5.69831"
                           zFract="0.24969182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20332"
                           xFract="0.14113508"
                           y3="1.29383"
                           yFract="0.14423583"
                           z3="7.53995"
                           zFract="0.34698701"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59085"
                           xFract="0.14944761"
                           y3="3.55945"
                           yFract="0.39680655"
                           z3="7.83689"
                           zFract="0.35320004"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80062"
                           xFract="0.39336802"
                           y3="1.27283"
                           yFract="0.14189475"
                           z3="7.72754"
                           zFract="0.34837233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01111"
                           xFract="0.38419168"
                           y3="3.54521"
                           yFract="0.39521908"
                           z3="7.98049"
                           zFract="0.35301081"/>
                     <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="3.63358"
                           xFract="0.06742046"
                           y3="5.11097"
                           yFract="0.56976959"
                           z3="5.66551"
                           zFract="0.24810585"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91071"
                           xFract="0.06719862"
                           y3="7.3381"
                           yFract="0.81804946"
                           z3="5.86037"
                           zFract="0.2498887"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23415"
                           xFract="0.31897382"
                           y3="5.1079"
                           yFract="0.56942735"
                           z3="5.8193"
                           zFract="0.24785814"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51147"
                           xFract="0.31929901"
                           y3="7.32551"
                           yFract="0.81664593"
                           z3="6.03351"
                           zFract="0.25056868"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79293"
                           xFract="0.14683286"
                           y3="5.69903"
                           yFract="0.63532637"
                           z3="7.93678"
                           zFract="0.35086786"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09889"
                           xFract="0.14357653"
                           y3="8.03099"
                           yFract="0.89529266"
                           z3="8.03437"
                           zFract="0.3478062"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42975"
                           xFract="0.39770604"
                           y3="5.77131"
                           yFract="0.64338412"
                           z3="8.06908"
                           zFract="0.34937646"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68695"
                           xFract="0.39621239"
                           y3="7.98665"
                           yFract="0.89034965"
                           z3="8.20273"
                           zFract="0.34835048"/>
                     <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="6.21954"
                           xFract="0.56642257"
                           y3="0.62643"
                           yFract="0.06983425"
                           z3="5.7006"
                           zFract="0.24978819"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50746"
                           xFract="0.56772187"
                           y3="2.84495"
                           yFract="0.31715428"
                           z3="5.85844"
                           zFract="0.2498088"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81132"
                           xFract="0.81829574"
                           y3="0.6023"
                           yFract="0.06714425"
                           z3="5.82969"
                           zFract="0.24843642"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10711"
                           xFract="0.81721717"
                           y3="2.87734"
                           yFract="0.32076511"
                           z3="6.00391"
                           zFract="0.24911224"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40751"
                           xFract="0.64357539"
                           y3="1.3050"
                           yFract="0.14548106"
                           z3="7.87005"
                           zFract="0.34751568"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71885"
                           xFract="0.64766223"
                           y3="3.51409"
                           yFract="0.39174983"
                           z3="8.03554"
                           zFract="0.34784516"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00102"
                           xFract="0.89477615"
                           y3="1.29599"
                           yFract="0.14447662"
                           z3="7.95935"
                           zFract="0.34425758"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25982"
                           xFract="0.89307289"
                           y3="3.51789"
                           yFract="0.39217345"
                           z3="8.19861"
                           zFract="0.34819549"/>
                     <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"
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                           xFract="0.91843459"
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a57" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.07441"
                           xFract="0.07085964"
                           y3="0.59422"
                           yFract="0.06624349"
                           z3="5.36424"
                           zFract="0.24882908"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3611"
                           xFract="0.06978548"
                           y3="2.85334"
                           yFract="0.31808959"
                           z3="5.53684"
                           zFract="0.24948136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64621"
                           xFract="0.31828423"
                           y3="0.61542"
                           yFract="0.06860686"
                           z3="5.51857"
                           zFract="0.24864931"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92992"
                           xFract="0.3181659"
                           y3="2.85214"
                           yFract="0.31795582"
                           z3="5.71356"
                           zFract="0.25040328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20301"
                           xFract="0.14105513"
                           y3="1.29473"
                           yFract="0.14433616"
                           z3="7.54056"
                           zFract="0.34701516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55483"
                           xFract="0.1468276"
                           y3="3.54393"
                           yFract="0.39507639"
                           z3="7.79644"
                           zFract="0.35142269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80165"
                           xFract="0.39306332"
                           y3="1.28011"
                           yFract="0.14270633"
                           z3="7.72712"
                           zFract="0.3483374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05369"
                           xFract="0.38935886"
                           y3="3.52628"
                           yFract="0.39310877"
                           z3="7.9426"
                           zFract="0.35113307"/>
                     <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="3.63767"
                           xFract="0.06800295"
                           y3="5.1076"
                           yFract="0.56939391"
                           z3="5.67842"
                           zFract="0.24870838"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91039"
                           xFract="0.06703664"
                           y3="7.34046"
                           yFract="0.81831255"
                           z3="5.85907"
                           zFract="0.24982438"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22882"
                           xFract="0.31866184"
                           y3="5.10424"
                           yFract="0.56901934"
                           z3="5.83148"
                           zFract="0.24845392"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51193"
                           xFract="0.31932459"
                           y3="7.32585"
                           yFract="0.81668383"
                           z3="6.03181"
                           zFract="0.25048663"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79426"
                           xFract="0.14508891"
                           y3="5.73275"
                           yFract="0.63908546"
                           z3="7.90673"
                           zFract="0.34939086"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09988"
                           xFract="0.1435806"
                           y3="8.03264"
                           yFract="0.8954766"
                           z3="8.03231"
                           zFract="0.34770346"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42363"
                           xFract="0.39727549"
                           y3="5.76841"
                           yFract="0.64306083"
                           z3="8.06887"
                           zFract="0.34938906"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68791"
                           xFract="0.39634406"
                           y3="7.98595"
                           yFract="0.89027161"
                           z3="8.20225"
                           zFract="0.34832624"/>
                     <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="6.22022"
                           xFract="0.56657771"
                           y3="0.62482"
                           yFract="0.06965477"
                           z3="5.69862"
                           zFract="0.24969556"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50973"
                           xFract="0.56800016"
                           y3="2.84389"
                           yFract="0.31703611"
                           z3="5.85718"
                           zFract="0.24974461"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81024"
                           xFract="0.81819356"
                           y3="0.60226"
                           yFract="0.06713979"
                           z3="5.83133"
                           zFract="0.24851693"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10688"
                           xFract="0.8171494"
                           y3="2.87816"
                           yFract="0.32085652"
                           z3="6.00735"
                           zFract="0.24927372"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40706"
                           xFract="0.64349912"
                           y3="1.30559"
                           yFract="0.14554683"
                           z3="7.8708"
                           zFract="0.34755136"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72284"
                           xFract="0.64811511"
                           y3="3.51288"
                           yFract="0.39161494"
                           z3="8.03132"
                           zFract="0.34763669"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00125"
                           xFract="0.89477673"
                           y3="1.29638"
                           yFract="0.1445201"
                           z3="7.95789"
                           zFract="0.34418743"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25709"
                           xFract="0.89292394"
                           y3="3.51582"
                           yFract="0.39194269"
                           z3="8.19468"
                           zFract="0.34802153"/>
                     <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"
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                     <bond atomRefs2="a33 a35" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</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="1.07319"
                           xFract="0.07079224"
                           y3="0.59331"
                           yFract="0.06614204"
                           z3="5.36429"
                           zFract="0.24883648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36907"
                           xFract="0.07020938"
                           y3="2.85958"
                           yFract="0.31878523"
                           z3="5.55349"
                           zFract="0.25023299"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64463"
                           xFract="0.31817703"
                           y3="0.6146"
                           yFract="0.06851545"
                           z3="5.5187"
                           zFract="0.24866137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92991"
                           xFract="0.31818215"
                           y3="2.85183"
                           yFract="0.31792126"
                           z3="5.71274"
                           zFract="0.25036517"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20524"
                           xFract="0.14092418"
                           y3="1.30097"
                           yFract="0.14503179"
                           z3="7.53808"
                           zFract="0.34688137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51493"
                           xFract="0.14447558"
                           y3="3.51683"
                           yFract="0.39205529"
                           z3="7.79719"
                           zFract="0.35161845"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80331"
                           xFract="0.39369913"
                           y3="1.27155"
                           yFract="0.14175206"
                           z3="7.72172"
                           zFract="0.3480923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11068"
                           xFract="0.39680803"
                           y3="3.49134"
                           yFract="0.38921367"
                           z3="7.93855"
                           zFract="0.35083602"/>
                     <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="3.63704"
                           xFract="0.06794039"
                           y3="5.10763"
                           yFract="0.56939725"
                           z3="5.68182"
                           zFract="0.24887046"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90931"
                           xFract="0.06761805"
                           y3="7.32811"
                           yFract="0.81693578"
                           z3="5.87327"
                           zFract="0.25051765"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22809"
                           xFract="0.31853797"
                           y3="5.1052"
                           yFract="0.56912636"
                           z3="5.83335"
                           zFract="0.24854259"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5121"
                           xFract="0.31915722"
                           y3="7.32916"
                           yFract="0.81705283"
                           z3="6.03303"
                           zFract="0.25053813"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79478"
                           xFract="0.14325278"
                           y3="5.76672"
                           yFract="0.64287243"
                           z3="7.91595"
                           zFract="0.34976735"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09749"
                           xFract="0.14369831"
                           y3="8.02636"
                           yFract="0.89477651"
                           z3="8.02932"
                           zFract="0.34757986"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42973"
                           xFract="0.39779296"
                           y3="5.76971"
                           yFract="0.64320576"
                           z3="8.06536"
                           zFract="0.34920379"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68752"
                           xFract="0.39634301"
                           y3="7.98529"
                           yFract="0.89019803"
                           z3="8.20161"
                           zFract="0.34829829"/>
                     <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="6.22132"
                           xFract="0.56671402"
                           y3="0.62428"
                           yFract="0.06959457"
                           z3="5.69949"
                           zFract="0.24973431"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49928"
                           xFract="0.56665072"
                           y3="2.8500"
                           yFract="0.31771725"
                           z3="5.87247"
                           zFract="0.25048548"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81164"
                           xFract="0.81833222"
                           y3="0.6022"
                           yFract="0.0671331"
                           z3="5.83021"
                           zFract="0.24846018"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10666"
                           xFract="0.81710703"
                           y3="2.87854"
                           yFract="0.32089888"
                           z3="6.01049"
                           zFract="0.24942177"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40313"
                           xFract="0.64271941"
                           y3="1.31279"
                           yFract="0.14634948"
                           z3="7.86924"
                           zFract="0.34747712"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71761"
                           xFract="0.64773006"
                           y3="3.51071"
                           yFract="0.39137303"
                           z3="8.02639"
                           zFract="0.34742296"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0015"
                           xFract="0.89471093"
                           y3="1.2980"
                           yFract="0.1447007"
                           z3="7.95706"
                           zFract="0.34414487"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2649"
                           xFract="0.89380328"
                           y3="3.51358"
                           yFract="0.39169298"
                           z3="8.19292"
                           zFract="0.34791975"/>
                     <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="8.7931"
                           xFract="0.56734086"
                           y3="5.08976"
                           yFract="0.56740511"
                           z3="5.99235"
                           zFract="0.24866379"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10523"
                           xFract="0.56798395"
                           y3="7.36224"
                           yFract="0.82074058"
                           z3="6.17539"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           y3="0.61414"
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                           yFract="0.31805949"
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                           yFract="0.39169075"
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.07094"
                           xFract="0.07056253"
                           y3="0.59353"
                           yFract="0.06616657"
                           z3="5.36376"
                           zFract="0.24881762"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36859"
                           xFract="0.07005414"
                           y3="2.86154"
                           yFract="0.31900373"
                           z3="5.54816"
                           zFract="0.24997979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64345"
                           xFract="0.31813627"
                           y3="0.61328"
                           yFract="0.06836829"
                           z3="5.51501"
                           zFract="0.248493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92923"
                           xFract="0.31792206"
                           y3="2.85533"
                           yFract="0.31831144"
                           z3="5.72379"
                           zFract="0.25088229"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20185"
                           xFract="0.14129285"
                           y3="1.28843"
                           yFract="0.14363384"
                           z3="7.54032"
                           zFract="0.34701771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50135"
                           xFract="0.14367598"
                           y3="3.50759"
                           yFract="0.39102521"
                           z3="7.78127"
                           zFract="0.35092244"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80405"
                           xFract="0.39382119"
                           y3="1.27064"
                           yFract="0.14165061"
                           z3="7.71817"
                           zFract="0.3479243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10944"
                           xFract="0.39647659"
                           y3="3.49515"
                           yFract="0.3896384"
                           z3="7.93445"
                           zFract="0.35063992"/>
                     <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="3.63846"
                           xFract="0.06819094"
                           y3="5.10559"
                           yFract="0.56916983"
                           z3="5.6964"
                           zFract="0.24955721"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90869"
                           xFract="0.06755312"
                           y3="7.3282"
                           yFract="0.81694581"
                           z3="5.86929"
                           zFract="0.25033163"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22379"
                           xFract="0.31817062"
                           y3="5.10433"
                           yFract="0.56902937"
                           z3="5.84633"
                           zFract="0.24916845"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51266"
                           xFract="0.31915193"
                           y3="7.33023"
                           yFract="0.81717212"
                           z3="6.03028"
                           zFract="0.25040507"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79764"
                           xFract="0.14430668"
                           y3="5.75272"
                           yFract="0.64131172"
                           z3="7.91824"
                           zFract="0.34989045"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10426"
                           xFract="0.14410506"
                           y3="8.03082"
                           yFract="0.89527371"
                           z3="8.03101"
                           zFract="0.34763256"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42765"
                           xFract="0.39781735"
                           y3="5.76565"
                           yFract="0.64275315"
                           z3="8.06463"
                           zFract="0.34918216"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68606"
                           xFract="0.39611637"
                           y3="7.98683"
                           yFract="0.89036971"
                           z3="8.20354"
                           zFract="0.34839093"/>
                     <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="6.22269"
                           xFract="0.56696807"
                           y3="0.62209"
                           yFract="0.06935043"
                           z3="5.6949"
                           zFract="0.2495176"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50437"
                           xFract="0.56719661"
                           y3="2.84903"
                           yFract="0.31760912"
                           z3="5.86041"
                           zFract="0.24990379"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81305"
                           xFract="0.81843798"
                           y3="0.60275"
                           yFract="0.06719441"
                           z3="5.83079"
                           zFract="0.24848254"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10717"
                           xFract="0.81726961"
                           y3="2.8765"
                           yFract="0.32067146"
                           z3="6.00981"
                           zFract="0.24939165"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41105"
                           xFract="0.64461505"
                           y3="1.29244"
                           yFract="0.14408087"
                           z3="7.87417"
                           zFract="0.3477207"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73346"
                           xFract="0.64926941"
                           y3="3.51058"
                           yFract="0.39135854"
                           z3="8.02516"
                           zFract="0.34731945"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00095"
                           xFract="0.89481714"
                           y3="1.29513"
                           yFract="0.14438075"
                           z3="7.95655"
                           zFract="0.3441272"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25446"
                           xFract="0.89282687"
                           y3="3.51299"
                           yFract="0.3916272"
                           z3="8.19263"
                           zFract="0.34793719"/>
                     <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="8.79459"
                           xFract="0.56745546"
                           y3="5.09029"
                           yFract="0.56746419"
                           z3="5.99026"
                           zFract="0.24856007"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10517"
                           xFract="0.56803146"
                           y3="7.36128"
                           yFract="0.82063356"
                           z3="6.17596"
                           zFract="0.24974125"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40026"
                           xFract="0.81922138"
                           y3="5.09227"
                           yFract="0.56768492"
                           z3="6.13697"
                           zFract="0.24795538"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68791"
                           xFract="0.81909131"
                           y3="7.33606"
                           yFract="0.81782204"
                           z3="6.34337"
                           zFract="0.25022415"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97378"
                           xFract="0.64342637"
                           y3="5.77486"
                           yFract="0.64377988"
                           z3="8.1197"
                           zFract="0.34441641"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24535"
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                  <formula concise="HBr5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           z3="5.72335"
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                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07099"
                           xFract="0.07052627"
                           y3="0.59427"
                           yFract="0.06624906"
                           z3="5.36202"
                           zFract="0.2487342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36101"
                           xFract="0.06964017"
                           y3="2.8558"
                           yFract="0.31836383"
                           z3="5.53784"
                           zFract="0.24952466"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64352"
                           xFract="0.31807473"
                           y3="0.61451"
                           yFract="0.06850541"
                           z3="5.51292"
                           zFract="0.2483922"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93168"
                           xFract="0.31829549"
                           y3="2.85287"
                           yFract="0.3180372"
                           z3="5.72283"
                           zFract="0.25083406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19701"
                           xFract="0.14118095"
                           y3="1.28202"
                           yFract="0.14291925"
                           z3="7.5385"
                           zFract="0.34695657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48914"
                           xFract="0.14267008"
                           y3="3.50445"
                           yFract="0.39067517"
                           z3="7.76296"
                           zFract="0.35009961"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8063"
                           xFract="0.39389986"
                           y3="1.27314"
                           yFract="0.14192931"
                           z3="7.71732"
                           zFract="0.34787356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12056"
                           xFract="0.39763702"
                           y3="3.49361"
                           yFract="0.38946673"
                           z3="7.92715"
                           zFract="0.35026621"/>
                     <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="3.63636"
                           xFract="0.06787966"
                           y3="5.10754"
                           yFract="0.56938722"
                           z3="5.69869"
                           zFract="0.24966798"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90782"
                           xFract="0.06716693"
                           y3="7.33364"
                           yFract="0.81755226"
                           z3="5.86766"
                           zFract="0.2502482"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22646"
                           xFract="0.31841761"
                           y3="5.10453"
                           yFract="0.56905166"
                           z3="5.84901"
                           zFract="0.24928677"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51189"
                           xFract="0.31919467"
                           y3="7.32812"
                           yFract="0.81693689"
                           z3="6.02974"
                           zFract="0.25038535"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80016"
                           xFract="0.14429816"
                           y3="5.75726"
                           yFract="0.64181783"
                           z3="7.9240"
                           zFract="0.35014718"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09992"
                           xFract="0.1440165"
                           y3="8.02486"
                           yFract="0.89460929"
                           z3="8.03758"
                           zFract="0.34796481"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42666"
                           xFract="0.39799653"
                           y3="5.7607"
                           yFract="0.64220132"
                           z3="8.06864"
                           zFract="0.34938235"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68814"
                           xFract="0.39649846"
                           y3="7.98357"
                           yFract="0.89000629"
                           z3="8.20338"
                           zFract="0.34838283"/>
                     <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="6.22301"
                           xFract="0.56693625"
                           y3="0.62322"
                           yFract="0.0694764"
                           z3="5.69294"
                           zFract="0.24942237"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51187"
                           xFract="0.56827033"
                           y3="2.84275"
                           yFract="0.31690902"
                           z3="5.85609"
                           zFract="0.24968895"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81375"
                           xFract="0.8185434"
                           y3="0.60207"
                           yFract="0.06711861"
                           z3="5.82954"
                           zFract="0.24842272"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10942"
                           xFract="0.81759762"
                           y3="2.87451"
                           yFract="0.32044962"
                           z3="6.00424"
                           zFract="0.24912586"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41697"
                           xFract="0.64525783"
                           y3="1.29117"
                           yFract="0.14393929"
                           z3="7.86933"
                           zFract="0.34747753"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72967"
                           xFract="0.64911685"
                           y3="3.50673"
                           yFract="0.39092934"
                           z3="8.02717"
                           zFract="0.34743158"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00227"
                           xFract="0.89528237"
                           y3="1.28905"
                           yFract="0.14370296"
                           z3="7.95733"
                           zFract="0.34417032"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25213"
                           xFract="0.89286208"
                           y3="3.5083"
                           yFract="0.39110436"
                           z3="8.19236"
                           zFract="0.34793901"/>
                     <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="8.79388"
                           xFract="0.56728576"
                           y3="5.09211"
                           yFract="0.56766709"
                           z3="5.98942"
                           zFract="0.24851947"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10471"
                           xFract="0.56804752"
                           y3="7.36019"
                           yFract="0.82051205"
                           z3="6.17882"
                           zFract="0.24987924"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40157"
                           xFract="0.81925472"
                           y3="5.09395"
                           yFract="0.56787221"
                           z3="6.1376"
                           zFract="0.2479785"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68874"
                           xFract="0.81935368"
                           y3="7.33278"
                           yFract="0.81745639"
                           z3="6.34461"
                           zFract="0.2502857"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97456"
                           xFract="0.6433535"
                           y3="5.77753"
                           yFract="0.64407753"
                           z3="8.12233"
                           zFract="0.34453371"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24195"
                           xFract="0.64339907"
                           y3="7.98289"
                           yFract="0.88993048"
                           z3="8.35297"
                           zFract="0.34806803"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52884"
                           xFract="0.8902368"
                           y3="5.77798"
                           yFract="0.64412769"
                           z3="8.34429"
                           zFract="0.34762787"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87451"
                           xFract="0.89640767"
                           y3="8.0093"
                           yFract="0.89287466"
                           z3="8.55812"
                           zFract="0.35010037"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.23116"
                           xFract="0.11480301"
                           y3="7.03866"
                           yFract="0.78466797"
                           z3="10.08259"
                           zFract="0.44854008"/>
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                  <formula concise="HBr5Cu64">
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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="0.31793352"
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                           yFract="0.38953584"
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                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07208"
                           xFract="0.0709776"
                           y3="0.58804"
                           yFract="0.06555454"
                           z3="5.36231"
                           zFract="0.24875513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35374"
                           xFract="0.06936001"
                           y3="2.84819"
                           yFract="0.31751547"
                           z3="5.5299"
                           zFract="0.24918398"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64462"
                           xFract="0.31821771"
                           y3="0.61385"
                           yFract="0.06843184"
                           z3="5.51485"
                           zFract="0.24848113"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93469"
                           xFract="0.31871584"
                           y3="2.85054"
                           yFract="0.31777745"
                           z3="5.70955"
                           zFract="0.25020312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19689"
                           xFract="0.14140869"
                           y3="1.27771"
                           yFract="0.14243878"
                           z3="7.53401"
                           zFract="0.34675242"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5045"
                           xFract="0.14353956"
                           y3="3.51553"
                           yFract="0.39191036"
                           z3="7.75192"
                           zFract="0.34951625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80821"
                           xFract="0.39397232"
                           y3="1.27516"
                           yFract="0.1421545"
                           z3="7.72001"
                           zFract="0.3479915"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11863"
                           xFract="0.39736383"
                           y3="3.49517"
                           yFract="0.38964063"
                           z3="7.92097"
                           zFract="0.34997779"/>
                     <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="3.63712"
                           xFract="0.0678515"
                           y3="5.10937"
                           yFract="0.56959123"
                           z3="5.69031"
                           zFract="0.24926762"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91014"
                           xFract="0.06726569"
                           y3="7.3359"
                           yFract="0.81780421"
                           z3="5.86837"
                           zFract="0.25027121"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23003"
                           xFract="0.31875993"
                           y3="5.10458"
                           yFract="0.56905724"
                           z3="5.84242"
                           zFract="0.24896567"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50847"
                           xFract="0.31891406"
                           y3="7.32722"
                           yFract="0.81683656"
                           z3="6.03625"
                           zFract="0.25070367"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80027"
                           xFract="0.14442486"
                           y3="5.75517"
                           yFract="0.64158484"
                           z3="7.92516"
                           zFract="0.35020504"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10387"
                           xFract="0.14470653"
                           y3="8.01931"
                           yFract="0.89399057"
                           z3="8.02793"
                           zFract="0.34750769"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43103"
                           xFract="0.39856611"
                           y3="5.75805"
                           yFract="0.6419059"
                           z3="8.07515"
                           zFract="0.34968111"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68687"
                           xFract="0.39639402"
                           y3="7.98324"
                           yFract="0.8899695"
                           z3="8.20301"
                           zFract="0.3483696"/>
                     <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="6.22254"
                           xFract="0.56701077"
                           y3="0.62106"
                           yFract="0.06923561"
                           z3="5.69416"
                           zFract="0.24948486"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51766"
                           xFract="0.56896773"
                           y3="2.84027"
                           yFract="0.31663255"
                           z3="5.85671"
                           zFract="0.24970562"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81458"
                           xFract="0.81891517"
                           y3="0.59682"
                           yFract="0.06653334"
                           z3="5.82716"
                           zFract="0.24831688"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10821"
                           xFract="0.81742568"
                           y3="2.8755"
                           yFract="0.32055999"
                           z3="6.00537"
                           zFract="0.24918097"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41841"
                           xFract="0.64559527"
                           y3="1.2876"
                           yFract="0.14354131"
                           z3="7.86508"
                           zFract="0.34727896"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72831"
                           xFract="0.64952403"
                           y3="3.49703"
                           yFract="0.38984799"
                           z3="8.01293"
                           zFract="0.3467803"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00178"
                           xFract="0.89555653"
                           y3="1.28326"
                           yFract="0.14305749"
                           z3="7.95485"
                           zFract="0.34406448"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24957"
                           xFract="0.89319492"
                           y3="3.49785"
                           yFract="0.3899394"
                           z3="8.18165"
                           zFract="0.34745888"/>
                     <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="8.79559"
                           xFract="0.56758378"
                           y3="5.08972"
                           yFract="0.56740065"
                           z3="5.99414"
                           zFract="0.24874107"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10334"
                           xFract="0.56796285"
                           y3="7.35933"
                           yFract="0.82041618"
                           z3="6.17629"
                           zFract="0.24976534"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40242"
                           xFract="0.81937298"
                           y3="5.0933"
                           yFract="0.56779975"
                           z3="6.14201"
                           zFract="0.24818506"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68914"
                           xFract="0.81956893"
                           y3="7.3296"
                           yFract="0.81710188"
                           z3="6.35032"
                           zFract="0.25055908"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97428"
                           xFract="0.64355078"
                           y3="5.77349"
                           yFract="0.64362715"
                           z3="8.12315"
                           zFract="0.34457993"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24718"
                           xFract="0.6439174"
                           y3="7.98266"
                           yFract="0.88990484"
                           z3="8.35601"
                           zFract="0.34819665"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53144"
                           xFract="0.89051978"
                           y3="5.77741"
                           yFract="0.64406415"
                           z3="8.35017"
                           zFract="0.34789856"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87433"
                           xFract="0.89686729"
                           y3="8.00071"
                           yFract="0.89191705"
                           z3="8.56017"
                           zFract="0.3502119"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.22811"
                           xFract="0.1143638"
                           y3="7.04126"
                           yFract="0.78495782"
                           z3="10.08207"
                           zFract="0.44852002"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.30633"
                           xFract="0.29286106"
                           y3="0.4816"
                           yFract="0.05368864"
                           z3="9.64791"
                           zFract="0.44455022"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.60398"
                           xFract="0.51447669"
                           y3="3.9718"
                           yFract="0.44277522"
                           z3="10.11473"
                           zFract="0.44833066"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.26991"
                           xFract="0.69906558"
                           y3="8.76985"
                           yFract="0.97766058"
                           z3="10.49735"
                           zFract="0.44489416"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="12.07971"
                           xFract="0.92658897"
                           y3="4.34154"
                           yFract="0.48399374"
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                  <formula concise="HBr5Cu64">
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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="0.31746308"
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                           yFract="0.39340196"
                           z3="7.73857"
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                           yFract="0.14242651"
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                           z3="7.9135"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07249"
                           xFract="0.07114717"
                           y3="0.5857"
                           yFract="0.06529368"
                           z3="5.36242"
                           zFract="0.24876304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3510"
                           xFract="0.06925397"
                           y3="2.84533"
                           yFract="0.31719664"
                           z3="5.52691"
                           zFract="0.24905569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64503"
                           xFract="0.31827123"
                           y3="0.6136"
                           yFract="0.06840397"
                           z3="5.51558"
                           zFract="0.24851478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93582"
                           xFract="0.31887394"
                           y3="2.84966"
                           yFract="0.31767935"
                           z3="5.70454"
                           zFract="0.24996511"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19685"
                           xFract="0.14149478"
                           y3="1.27609"
                           yFract="0.14225818"
                           z3="7.53232"
                           zFract="0.34667555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51028"
                           xFract="0.14386671"
                           y3="3.5197"
                           yFract="0.39237523"
                           z3="7.74775"
                           zFract="0.349296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80892"
                           xFract="0.39399874"
                           y3="1.27592"
                           yFract="0.14223923"
                           z3="7.72103"
                           zFract="0.34803628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11791"
                           xFract="0.39726202"
                           y3="3.49575"
                           yFract="0.38970529"
                           z3="7.91864"
                           zFract="0.34986904"/>
                     <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="3.63741"
                           xFract="0.06784122"
                           y3="5.11006"
                           yFract="0.56966815"
                           z3="5.68715"
                           zFract="0.24911664"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91102"
                           xFract="0.067303"
                           y3="7.33676"
                           yFract="0.81790008"
                           z3="5.86863"
                           zFract="0.2502795"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23138"
                           xFract="0.31888931"
                           y3="5.1046"
                           yFract="0.56905947"
                           z3="5.83993"
                           zFract="0.24884434"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50718"
                           xFract="0.31880824"
                           y3="7.32688"
                           yFract="0.81679866"
                           z3="6.0387"
                           zFract="0.25082348"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8003"
                           xFract="0.14447107"
                           y3="5.75439"
                           yFract="0.64149789"
                           z3="7.92559"
                           zFract="0.35022653"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10537"
                           xFract="0.14496758"
                           y3="8.01722"
                           yFract="0.89375758"
                           z3="8.0243"
                           zFract="0.3473357"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43267"
                           xFract="0.39878017"
                           y3="5.75705"
                           yFract="0.64179442"
                           z3="8.07761"
                           zFract="0.34979404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68639"
                           xFract="0.39635428"
                           y3="7.98312"
                           yFract="0.88995612"
                           z3="8.20287"
                           zFract="0.34836459"/>
                     <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="6.22237"
                           xFract="0.56703931"
                           y3="0.62025"
                           yFract="0.06914531"
                           z3="5.69462"
                           zFract="0.24950839"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51984"
                           xFract="0.56923066"
                           y3="2.83933"
                           yFract="0.31652776"
                           z3="5.85695"
                           zFract="0.24971221"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8149"
                           xFract="0.81905606"
                           y3="0.59484"
                           yFract="0.06631261"
                           z3="5.82627"
                           zFract="0.2482773"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10775"
                           xFract="0.81736066"
                           y3="2.87587"
                           yFract="0.32060123"
                           z3="6.0058"
                           zFract="0.24920196"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41895"
                           xFract="0.64572188"
                           y3="1.28626"
                           yFract="0.14339193"
                           z3="7.86348"
                           zFract="0.3472042"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7278"
                           xFract="0.64967742"
                           y3="3.49338"
                           yFract="0.38944109"
                           z3="8.00756"
                           zFract="0.34653467"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0016"
                           xFract="0.89566019"
                           y3="1.28108"
                           yFract="0.14281446"
                           z3="7.95392"
                           zFract="0.34402479"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24861"
                           xFract="0.89332036"
                           y3="3.49392"
                           yFract="0.38950128"
                           z3="8.17762"
                           zFract="0.3472782"/>
                     <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="8.79624"
                           xFract="0.56769714"
                           y3="5.08881"
                           yFract="0.5672992"
                           z3="5.99591"
                           zFract="0.24882417"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10283"
                           xFract="0.56793132"
                           y3="7.35901"
                           yFract="0.8203805"
                           z3="6.17534"
                           zFract="0.24972256"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40274"
                           xFract="0.81941724"
                           y3="5.09306"
                           yFract="0.56777299"
                           z3="6.14367"
                           zFract="0.24826281"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68929"
                           xFract="0.81965007"
                           y3="7.3284"
                           yFract="0.81696811"
                           z3="6.35247"
                           zFract="0.25066202"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97417"
                           xFract="0.64362456"
                           y3="5.77197"
                           yFract="0.6434577"
                           z3="8.12346"
                           zFract="0.3445974"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24915"
                           xFract="0.64411282"
                           y3="7.98257"
                           yFract="0.88989481"
                           z3="8.35715"
                           zFract="0.34824487"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53242"
                           xFract="0.89062617"
                           y3="5.7772"
                           yFract="0.64404074"
                           z3="8.35239"
                           zFract="0.34800076"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87426"
                           xFract="0.89704044"
                           y3="7.99747"
                           yFract="0.89155586"
                           z3="8.56094"
                           zFract="0.35025381"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.22696"
                           xFract="0.11419822"
                           y3="7.04224"
                           yFract="0.78506707"
                           z3="10.08188"
                           zFract="0.44851274"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.30773"
                           xFract="0.29275927"
                           y3="0.48587"
                           yFract="0.05416466"
                           z3="9.64733"
                           zFract="0.44451171"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.61403"
                           xFract="0.51464852"
                           y3="3.9862"
                           yFract="0.44438053"
                           z3="10.11461"
                           zFract="0.44827195"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.26769"
                           xFract="0.69882544"
                           y3="8.77031"
                           yFract="0.97771186"
                           z3="10.49734"
                           zFract="0.44489933"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="12.06075"
                           xFract="0.92423866"
                           y3="4.35086"
                           yFract="0.48503273"
                           z3="10.37506"
                           zFract="0.44711197"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.75277"
                           xFract="0.22776792"
                           y3="4.17165"
                           yFract="0.46505445"
                           z3="8.66091"
                           zFract="0.38767707"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                  <formula concise="HBr5Cu64">
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                     <scalar units="unit:dalton">4466.463999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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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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                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.5849"
                           yFract="0.0652045"
                           z3="5.36144"
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                           xFract="0.06932487"
                           y3="2.84468"
                           yFract="0.31712418"
                           z3="5.52695"
                           zFract="0.24905762"/>
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                           y3="0.61299"
                           yFract="0.06833596"
                           z3="5.51594"
                           zFract="0.24853087"/>
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                           xFract="0.31895771"
                           y3="2.8489"
                           yFract="0.31759462"
                           z3="5.70159"
                           zFract="0.24982605"/>
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                           y3="1.27686"
                           yFract="0.14234402"
                           z3="7.53189"
                           zFract="0.34664972"/>
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                           y3="3.52082"
                           yFract="0.39250009"
                           z3="7.74304"
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                           xFract="0.39400391"
                           y3="1.27668"
                           yFract="0.14232395"
                           z3="7.72118"
                           zFract="0.34804067"/>
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                           yFract="0.38980116"
                           z3="7.91752"
                           zFract="0.34981869"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.56964251"
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                           z3="5.86826"
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                           y3="5.10449"
                           yFract="0.5690472"
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                           zFract="0.2488041"/>
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                           yFract="0.81663924"
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                           zFract="0.2508297"/>
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                           y3="5.7531"
                           yFract="0.64135408"
                           z3="7.92525"
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                           yFract="0.89353351"
                           z3="8.02368"
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                           yFract="0.64168852"
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07266"
                           xFract="0.07134075"
                           y3="0.58251"
                           yFract="0.06493806"
                           z3="5.35849"
                           zFract="0.24858258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35245"
                           xFract="0.06953907"
                           y3="2.84272"
                           yFract="0.31690568"
                           z3="5.52708"
                           zFract="0.24906388"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64766"
                           xFract="0.31866206"
                           y3="0.61114"
                           yFract="0.06812973"
                           z3="5.5170"
                           zFract="0.24857825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93753"
                           xFract="0.31920694"
                           y3="2.84664"
                           yFract="0.31734268"
                           z3="5.69271"
                           zFract="0.24940744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20279"
                           xFract="0.14189849"
                           y3="1.27916"
                           yFract="0.14260042"
                           z3="7.53058"
                           zFract="0.34657125"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51584"
                           xFract="0.14415483"
                           y3="3.52419"
                           yFract="0.39287578"
                           z3="7.72892"
                           zFract="0.34838463"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81089"
                           xFract="0.39402147"
                           y3="1.27894"
                           yFract="0.1425759"
                           z3="7.72164"
                           zFract="0.34805431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11252"
                           xFract="0.39655108"
                           y3="3.49917"
                           yFract="0.39008655"
                           z3="7.91414"
                           zFract="0.34966671"/>
                     <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="3.63808"
                           xFract="0.06795651"
                           y3="5.10915"
                           yFract="0.5695667"
                           z3="5.68084"
                           zFract="0.24881871"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9109"
                           xFract="0.06760848"
                           y3="7.33105"
                           yFract="0.81726353"
                           z3="5.86714"
                           zFract="0.25021913"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23383"
                           xFract="0.31915057"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="5.83664"
                           zFract="0.24868288"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51101"
                           xFract="0.31949721"
                           y3="7.32114"
                           yFract="0.81615876"
                           z3="6.03923"
                           zFract="0.250847"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80299"
                           xFract="0.14501653"
                           y3="5.74925"
                           yFract="0.64092488"
                           z3="7.92421"
                           zFract="0.35016229"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10726"
                           xFract="0.14559786"
                           y3="8.00916"
                           yFract="0.89285905"
                           z3="8.02183"
                           zFract="0.34722725"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43541"
                           xFract="0.39925772"
                           y3="5.75322"
                           yFract="0.64136746"
                           z3="8.08623"
                           zFract="0.35019896"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69022"
                           xFract="0.39663066"
                           y3="7.98481"
                           yFract="0.89014452"
                           z3="8.20439"
                           zFract="0.34842238"/>
                     <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="6.22199"
                           xFract="0.56724803"
                           y3="0.61583"
                           yFract="0.06865257"
                           z3="5.6956"
                           zFract="0.24956308"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5176"
                           xFract="0.5691624"
                           y3="2.83666"
                           yFract="0.31623011"
                           z3="5.85378"
                           zFract="0.24957367"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81516"
                           xFract="0.81937773"
                           y3="0.5895"
                           yFract="0.06571731"
                           z3="5.82468"
                           zFract="0.2482105"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10771"
                           xFract="0.81763778"
                           y3="2.87081"
                           yFract="0.32003715"
                           z3="5.99888"
                           zFract="0.24888425"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41778"
                           xFract="0.6459553"
                           y3="1.28002"
                           yFract="0.14269629"
                           z3="7.86146"
                           zFract="0.34712275"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72191"
                           xFract="0.64969115"
                           y3="3.48288"
                           yFract="0.38827055"
                           z3="8.00159"
                           zFract="0.34628772"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99997"
                           xFract="0.89610958"
                           y3="1.27015"
                           yFract="0.14159599"
                           z3="7.94978"
                           zFract="0.34385255"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2590"
                           xFract="0.89466788"
                           y3="3.48774"
                           yFract="0.38881234"
                           z3="8.17415"
                           zFract="0.34709493"/>
                     <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="8.79784"
                           xFract="0.56777184"
                           y3="5.09025"
                           yFract="0.56745973"
                           z3="5.99609"
                           zFract="0.24882564"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1025"
                           xFract="0.56803047"
                           y3="7.35665"
                           yFract="0.82011741"
                           z3="6.17679"
                           zFract="0.24979582"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40469"
                           xFract="0.81968125"
                           y3="5.0917"
                           yFract="0.56762138"
                           z3="6.14547"
                           zFract="0.24834432"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68863"
                           xFract="0.81970955"
                           y3="7.32618"
                           yFract="0.81672062"
                           z3="6.35543"
                           zFract="0.2508072"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97732"
                           xFract="0.64419005"
                           y3="5.76727"
                           yFract="0.64293375"
                           z3="8.12639"
                           zFract="0.34473431"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24952"
                           xFract="0.64416803"
                           y3="7.98222"
                           yFract="0.88985579"
                           z3="8.35886"
                           zFract="0.34832501"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5323"
                           xFract="0.8909894"
                           y3="5.77045"
                           yFract="0.64328825"
                           z3="8.35777"
                           zFract="0.34826604"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87499"
                           xFract="0.89740976"
                           y3="7.99209"
                           yFract="0.89095609"
                           z3="8.56541"
                           zFract="0.35047145"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.22157"
                           xFract="0.11356724"
                           y3="7.04422"
                           yFract="0.7852878"
                           z3="10.07971"
                           zFract="0.44842267"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.31096"
                           xFract="0.29216523"
                           y3="0.50219"
                           yFract="0.05598401"
                           z3="9.64537"
                           zFract="0.44438272"/>
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                           id="a67"
                           x3="7.64428"
                           xFract="0.51450898"
                           y3="4.04137"
                           yFract="0.45053087"
                           z3="10.10437"
                           zFract="0.44760971"/>
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                           id="a68"
                           x3="12.26219"
                           xFract="0.69785453"
                           y3="8.77822"
                           yFract="0.97859366"
                           z3="10.49677"
                           zFract="0.44487511"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="12.0018"
                           xFract="0.91679827"
                           y3="4.38223"
                           yFract="0.48852985"
                           z3="10.36783"
                           zFract="0.44688879"/>
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                           id="a70"
                           x3="4.75008"
                           xFract="0.22780554"
                           y3="4.16629"
                           yFract="0.46445692"
                           z3="8.68247"
                           zFract="0.38871033"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
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               <molecule id="calculation.position.21">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0729"
                           xFract="0.07162939"
                           y3="0.57773"
                           yFract="0.06440519"
                           z3="5.3526"
                           zFract="0.24831216"/>
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                           x3="2.35463"
                           xFract="0.06996748"
                           y3="2.8388"
                           yFract="0.31646868"
                           z3="5.52734"
                           zFract="0.24907639"/>
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                           x3="3.65161"
                           xFract="0.31924935"
                           y3="0.60744"
                           yFract="0.06771725"
                           z3="5.51912"
                           zFract="0.24867299"/>
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                           x3="4.94009"
                           xFract="0.3197054"
                           y3="2.84212"
                           yFract="0.31683879"
                           z3="5.67497"
                           zFract="0.24857117"/>
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                           x3="2.21169"
                           xFract="0.1425028"
                           y3="1.28377"
                           yFract="0.14311434"
                           z3="7.52797"
                           zFract="0.34641481"/>
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                           x3="3.52419"
                           xFract="0.1445877"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.70066"
                           zFract="0.34701683"/>
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                           x3="4.81384"
                           xFract="0.39405618"
                           y3="1.28345"
                           yFract="0.14307867"
                           z3="7.72257"
                           zFract="0.34808212"/>
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                           xFract="0.39548612"
                           y3="3.5043"
                           yFract="0.39065844"
                           z3="7.90739"
                           zFract="0.34936317"/>
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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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                           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"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.10779"
                           yFract="0.56941509"
                           z3="5.67137"
                           zFract="0.24837159"/>
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                           xFract="0.06806491"
                           y3="7.3225"
                           yFract="0.81631038"
                           z3="5.86489"
                           zFract="0.25012787"/>
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                           xFract="0.31954447"
                           y3="5.10349"
                           yFract="0.56893573"
                           z3="5.83171"
                           zFract="0.24844091"/>
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                           xFract="0.32053116"
                           y3="7.31253"
                           yFract="0.81519892"
                           z3="6.04003"
                           zFract="0.25088251"/>
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                           xFract="0.14583271"
                           y3="5.74155"
                           yFract="0.64006649"
                           z3="7.92213"
                           zFract="0.35006548"/>
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                           y3="7.99705"
                           yFract="0.89150903"
                           z3="8.01811"
                           zFract="0.34706385"/>
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                           xFract="0.39997431"
                           y3="5.74747"
                           yFract="0.64072645"
                           z3="8.09916"
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                           y3="7.98735"
                           yFract="0.89042768"
                           z3="8.20667"
                           zFract="0.34850908"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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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"
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07274"
                           xFract="0.07144233"
                           y3="0.58082"
                           yFract="0.06474966"
                           z3="5.35642"
                           zFract="0.24848757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35322"
                           xFract="0.06969014"
                           y3="2.84134"
                           yFract="0.31675184"
                           z3="5.52717"
                           zFract="0.24906821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64905"
                           xFract="0.31886862"
                           y3="0.60984"
                           yFract="0.0679848"
                           z3="5.51774"
                           zFract="0.2486113"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93843"
                           xFract="0.31938223"
                           y3="2.84505"
                           yFract="0.31716543"
                           z3="5.68646"
                           zFract="0.24911281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20592"
                           xFract="0.14211053"
                           y3="1.28079"
                           yFract="0.14278213"
                           z3="7.52966"
                           zFract="0.34651612"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51878"
                           xFract="0.14430686"
                           y3="3.52657"
                           yFract="0.3931411"
                           z3="7.71896"
                           zFract="0.34790256"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81193"
                           xFract="0.39403371"
                           y3="1.28053"
                           yFract="0.14275315"
                           z3="7.72197"
                           zFract="0.34806421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10968"
                           xFract="0.39617604"
                           y3="3.50098"
                           yFract="0.39028833"
                           z3="7.91176"
                           zFract="0.34955967"/>
                     <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="3.63843"
                           xFract="0.068017"
                           y3="5.10867"
                           yFract="0.56951319"
                           z3="5.6775"
                           zFract="0.24866102"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91083"
                           xFract="0.06776886"
                           y3="7.32804"
                           yFract="0.81692798"
                           z3="5.86635"
                           zFract="0.25018711"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23513"
                           xFract="0.31928957"
                           y3="5.10392"
                           yFract="0.56898366"
                           z3="5.83491"
                           zFract="0.24859797"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51304"
                           xFract="0.3198617"
                           y3="7.31811"
                           yFract="0.81582098"
                           z3="6.03951"
                           zFract="0.25085941"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80441"
                           xFract="0.14530428"
                           y3="5.74654"
                           yFract="0.64062277"
                           z3="7.92348"
                           zFract="0.3501283"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10827"
                           xFract="0.14593261"
                           y3="8.00489"
                           yFract="0.89238304"
                           z3="8.02052"
                           zFract="0.3471697"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43686"
                           xFract="0.39951005"
                           y3="5.7512"
                           yFract="0.64114227"
                           z3="8.09078"
                           zFract="0.35041268"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69224"
                           xFract="0.3967765"
                           y3="7.9857"
                           yFract="0.89024374"
                           z3="8.20519"
                           zFract="0.34845279"/>
                     <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="6.22179"
                           xFract="0.56735864"
                           y3="0.61349"
                           yFract="0.0683917"
                           z3="5.69612"
                           zFract="0.24959208"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51642"
                           xFract="0.56912719"
                           y3="2.83524"
                           yFract="0.31607181"
                           z3="5.8521"
                           zFract="0.24950023"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8153"
                           xFract="0.81954786"
                           y3="0.58668"
                           yFract="0.06540293"
                           z3="5.82384"
                           zFract="0.2481752"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10769"
                           xFract="0.81778467"
                           y3="2.86813"
                           yFract="0.31973838"
                           z3="5.99523"
                           zFract="0.24871669"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41715"
                           xFract="0.6460771"
                           y3="1.27673"
                           yFract="0.14232953"
                           z3="7.86039"
                           zFract="0.34707961"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71879"
                           xFract="0.64969775"
                           y3="3.47733"
                           yFract="0.38765184"
                           z3="7.99844"
                           zFract="0.34615747"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99911"
                           xFract="0.89634686"
                           y3="1.26438"
                           yFract="0.14095275"
                           z3="7.94759"
                           zFract="0.34376141"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26449"
                           xFract="0.89538016"
                           y3="3.48447"
                           yFract="0.3884478"
                           z3="8.17231"
                           zFract="0.3469978"/>
                     <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="8.79868"
                           xFract="0.56781139"
                           y3="5.0910"
                           yFract="0.56754334"
                           z3="5.99618"
                           zFract="0.2488262"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10232"
                           xFract="0.56808193"
                           y3="7.35541"
                           yFract="0.81997918"
                           z3="6.17755"
                           zFract="0.24983424"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40572"
                           xFract="0.8198208"
                           y3="5.09098"
                           yFract="0.56754111"
                           z3="6.14642"
                           zFract="0.24838735"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68828"
                           xFract="0.81974069"
                           y3="7.32501"
                           yFract="0.81659019"
                           z3="6.35699"
                           zFract="0.25088372"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97899"
                           xFract="0.64448919"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="8.12795"
                           zFract="0.34480718"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24971"
                           xFract="0.64419639"
                           y3="7.98204"
                           yFract="0.88983572"
                           z3="8.35977"
                           zFract="0.34836767"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53223"
                           xFract="0.89118088"
                           y3="5.76688"
                           yFract="0.64289027"
                           z3="8.36062"
                           zFract="0.34840658"/>
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                           id="a64"
                           x3="13.87537"
                           xFract="0.89760476"
                           y3="7.98924"
                           yFract="0.89063838"
                           z3="8.56777"
                           zFract="0.35058639"/>
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                           xFract="0.11323496"
                           y3="7.04526"
                           yFract="0.78540374"
                           z3="10.07857"
                           zFract="0.44837538"/>
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                           xFract="0.29185033"
                           y3="0.51082"
                           yFract="0.05694608"
                           z3="9.64433"
                           zFract="0.44431436"/>
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                           xFract="0.51443535"
                           y3="4.07053"
                           yFract="0.45378162"
                           z3="10.09896"
                           zFract="0.44725979"/>
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                           xFract="0.69734264"
                           y3="8.78239"
                           yFract="0.97905853"
                           z3="10.49647"
                           zFract="0.44486237"/>
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                           xFract="0.91286702"
                           y3="4.3988"
                           yFract="0.49037707"
                           z3="10.36401"
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                           xFract="0.22782446"
                           y3="4.16346"
                           yFract="0.46414143"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.23">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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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="1.07402"
                           xFract="0.07154718"
                           y3="0.58116"
                           yFract="0.06478756"
                           z3="5.35644"
                           zFract="0.24848425"/>
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                           id="a10"
                           x3="2.35724"
                           xFract="0.06996045"
                           y3="2.84347"
                           yFract="0.31698929"
                           z3="5.5282"
                           zFract="0.24910161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64905"
                           xFract="0.31895858"
                           y3="0.60822"
                           yFract="0.06780421"
                           z3="5.51623"
                           zFract="0.24854281"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93868"
                           xFract="0.3194747"
                           y3="2.84382"
                           yFract="0.31702831"
                           z3="5.68841"
                           zFract="0.24920609"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20588"
                           xFract="0.14211277"
                           y3="1.28068"
                           yFract="0.14276987"
                           z3="7.52993"
                           zFract="0.34652915"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52026"
                           xFract="0.14457932"
                           y3="3.52424"
                           yFract="0.39288135"
                           z3="7.71768"
                           zFract="0.34784183"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81354"
                           xFract="0.39409049"
                           y3="1.28231"
                           yFract="0.14295158"
                           z3="7.71924"
                           zFract="0.34792788"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10702"
                           xFract="0.39592947"
                           y3="3.50079"
                           yFract="0.39026715"
                           z3="7.9115"
                           zFract="0.3495554"/>
                     <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"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63803"
                           xFract="0.06801887"
                           y3="5.10794"
                           yFract="0.56943181"
                           z3="5.67984"
                           zFract="0.24877373"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90984"
                           xFract="0.06785475"
                           y3="7.32477"
                           yFract="0.81656344"
                           z3="5.8662"
                           zFract="0.25018835"/>
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                           x3="6.23494"
                           xFract="0.31932784"
                           y3="5.1029"
                           yFract="0.56886995"
                           z3="5.83817"
                           zFract="0.24875392"/>
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                           id="a28"
                           x3="7.51574"
                           xFract="0.32019155"
                           y3="7.31687"
                           yFract="0.81568275"
                           z3="6.03815"
                           zFract="0.25078956"/>
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                           x3="4.80462"
                           xFract="0.14557114"
                           y3="5.7421"
                           yFract="0.6401278"
                           z3="7.92379"
                           zFract="0.35014972"/>
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                           x3="6.10949"
                           xFract="0.14603388"
                           y3="8.00519"
                           yFract="0.89241648"
                           z3="8.02244"
                           zFract="0.3472562"/>
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                           x3="7.43736"
                           xFract="0.39946232"
                           y3="5.75293"
                           yFract="0.64133513"
                           z3="8.08972"
                           zFract="0.35035837"/>
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                           x3="8.69435"
                           xFract="0.39696047"
                           y3="7.98606"
                           yFract="0.89028387"
                           z3="8.20607"
                           zFract="0.34848759"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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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                           yFract="0.06825235"
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                           zFract="0.05000413"/>
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                           z3="3.48969"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           yFract="0.49343384"
                           z3="3.80624"
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                           z3="5.51445"
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                           y3="1.28441"
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                           zFract="0.34776659"/>
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                           z3="7.9112"
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                           zFract="0.05000415"/>
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                           zFract="0.05000381"/>
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06802064"
                           y3="5.10709"
                           yFract="0.56933705"
                           z3="5.6826"
                           zFract="0.24890664"/>
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                           y3="7.3209"
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                           z3="5.86603"
                           zFract="0.25019018"/>
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                           y3="5.10169"
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                           z3="5.84203"
                           zFract="0.24893861"/>
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                           y3="7.3154"
                           yFract="0.81551887"
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                           z3="7.92415"
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                           y3="7.98649"
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                           zFract="0.05000394"/>
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                           z3="5.6932"
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                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
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               <molecule id="calculation.position.25">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07854"
                           xFract="0.07191858"
                           y3="0.58234"
                           yFract="0.06491911"
                           z3="5.35651"
                           zFract="0.24847254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37147"
                           xFract="0.07091672"
                           y3="2.85102"
                           yFract="0.31783096"
                           z3="5.53184"
                           zFract="0.24921957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64904"
                           xFract="0.31927692"
                           y3="0.60247"
                           yFract="0.0671632"
                           z3="5.51088"
                           zFract="0.24830019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93959"
                           xFract="0.31980478"
                           y3="2.83946"
                           yFract="0.31654226"
                           z3="5.69533"
                           zFract="0.24953702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20571"
                           xFract="0.14211633"
                           y3="1.28032"
                           yFract="0.14272974"
                           z3="7.53089"
                           zFract="0.3465755"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52551"
                           xFract="0.14554494"
                           y3="3.51599"
                           yFract="0.39196164"
                           z3="7.71313"
                           zFract="0.34762593"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81924"
                           xFract="0.39429163"
                           y3="1.28861"
                           yFract="0.1436539"
                           z3="7.70955"
                           zFract="0.34744403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09758"
                           xFract="0.39505416"
                           y3="3.50012"
                           yFract="0.39019246"
                           z3="7.91058"
                           zFract="0.34954038"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63661"
                           xFract="0.06802432"
                           y3="5.10537"
                           yFract="0.56914531"
                           z3="5.68811"
                           zFract="0.24917204"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90633"
                           xFract="0.06815962"
                           y3="7.31317"
                           yFract="0.81527027"
                           z3="5.86569"
                           zFract="0.25019381"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23425"
                           xFract="0.31946328"
                           y3="5.09926"
                           yFract="0.56846417"
                           z3="5.84974"
                           zFract="0.24930752"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5253"
                           xFract="0.32136"
                           y3="7.31247"
                           yFract="0.81519224"
                           z3="6.0333"
                           zFract="0.25054065"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80536"
                           xFract="0.14651729"
                           y3="5.72635"
                           yFract="0.63837199"
                           z3="7.92489"
                           zFract="0.35022576"/>
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                           id="a30"
                           x3="6.11384"
                           xFract="0.14639717"
                           y3="8.00622"
                           yFract="0.8925313"
                           z3="8.02928"
                           zFract="0.34756443"/>
                     <atom elementType="Cu"
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                           x3="7.43916"
                           xFract="0.3992948"
                           y3="5.75908"
                           yFract="0.64202073"
                           z3="8.08597"
                           zFract="0.35016609"/>
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                           x3="8.70181"
                           xFract="0.39760996"
                           y3="7.98735"
                           yFract="0.89042768"
                           z3="8.20917"
                           zFract="0.34861007"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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="6.22203"
                           xFract="0.56769614"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.69003"
                           zFract="0.2493137"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49955"
                           xFract="0.56758364"
                           y3="2.83367"
                           yFract="0.31589679"
                           z3="5.84899"
                           zFract="0.2494049"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81109"
                           xFract="0.81925585"
                           y3="0.58461"
                           yFract="0.06517217"
                           z3="5.82785"
                           zFract="0.24837987"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.27">
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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="1.0784"
                           xFract="0.07202277"
                           y3="0.58022"
                           yFract="0.06468277"
                           z3="5.35706"
                           zFract="0.24850242"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36774"
                           xFract="0.07067889"
                           y3="2.84881"
                           yFract="0.31758459"
                           z3="5.53026"
                           zFract="0.24915952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64854"
                           xFract="0.31918971"
                           y3="0.60317"
                           yFract="0.06724123"
                           z3="5.51183"
                           zFract="0.24834526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93976"
                           xFract="0.31973348"
                           y3="2.84104"
                           yFract="0.31671839"
                           z3="5.69252"
                           zFract="0.2494014"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20683"
                           xFract="0.14233177"
                           y3="1.27839"
                           yFract="0.14251458"
                           z3="7.53153"
                           zFract="0.34660567"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51974"
                           xFract="0.14505548"
                           y3="3.51476"
                           yFract="0.39182452"
                           z3="7.72127"
                           zFract="0.34802843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8160"
                           xFract="0.39431662"
                           y3="1.28252"
                           yFract="0.14297499"
                           z3="7.71215"
                           zFract="0.34758614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10643"
                           xFract="0.39599571"
                           y3="3.49857"
                           yFract="0.39001967"
                           z3="7.91411"
                           zFract="0.34968387"/>
                     <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"/>
                     <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="3.63737"
                           xFract="0.06809557"
                           y3="5.10541"
                           yFract="0.56914977"
                           z3="5.68586"
                           zFract="0.2490637"/>
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                           id="a26"
                           x3="4.90952"
                           xFract="0.06812147"
                           y3="7.31941"
                           yFract="0.81596591"
                           z3="5.86904"
                           zFract="0.25033213"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23469"
                           xFract="0.31944306"
                           y3="5.10039"
                           yFract="0.56859014"
                           z3="5.84694"
                           zFract="0.24917234"/>
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                           id="a28"
                           x3="7.52073"
                           xFract="0.32076776"
                           y3="7.31518"
                           yFract="0.81549435"
                           z3="6.03599"
                           zFract="0.25067614"/>
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                           id="a29"
                           x3="4.8037"
                           xFract="0.14597477"
                           y3="5.73323"
                           yFract="0.63913898"
                           z3="7.92885"
                           zFract="0.35040577"/>
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                           xFract="0.14633804"
                           y3="8.00725"
                           yFract="0.89264613"
                           z3="8.02622"
                           zFract="0.34741849"/>
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                           x3="7.43984"
                           xFract="0.39935609"
                           y3="5.75916"
                           yFract="0.64202964"
                           z3="8.08196"
                           zFract="0.34997492"/>
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                           x3="8.6982"
                           xFract="0.3971566"
                           y3="7.98923"
                           yFract="0.89063726"
                           z3="8.20992"
                           zFract="0.34865271"/>
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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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                           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="6.22175"
                           xFract="0.56765575"
                           y3="0.60807"
                           yFract="0.06778748"
                           z3="5.68936"
                           zFract="0.24928252"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5047"
                           xFract="0.56798373"
                           y3="2.83543"
                           yFract="0.31609299"
                           z3="5.85169"
                           zFract="0.2495144"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81238"
                           xFract="0.81935112"
                           y3="0.58514"
                           yFract="0.06523125"
                           z3="5.82766"
                           zFract="0.24836631"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10928"
                           xFract="0.81842038"
                           y3="2.85945"
                           yFract="0.31877074"
                           z3="5.9947"
                           zFract="0.2487016"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41128"
                           xFract="0.64541861"
                           y3="1.27837"
                           yFract="0.14251235"
                           z3="7.85941"
                           zFract="0.34704761"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72968"
                           xFract="0.65134294"
                           y3="3.46666"
                           yFract="0.38646235"
                           z3="7.99736"
                           zFract="0.34609295"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00856"
                           xFract="0.89727256"
                           y3="1.26416"
                           yFract="0.14092822"
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.08085"
                           xFract="0.07233068"
                           y3="0.57894"
                           yFract="0.06454008"
                           z3="5.35707"
                           zFract="0.24849796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36844"
                           xFract="0.07085928"
                           y3="2.84678"
                           yFract="0.31735829"
                           z3="5.53202"
                           zFract="0.24924388"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31945305"
                           y3="0.60036"
                           yFract="0.06692798"
                           z3="5.51046"
                           zFract="0.24828216"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94108"
                           xFract="0.31986163"
                           y3="2.84103"
                           yFract="0.31671728"
                           z3="5.69397"
                           zFract="0.24946597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20749"
                           xFract="0.14249552"
                           y3="1.27659"
                           yFract="0.14231392"
                           z3="7.53078"
                           zFract="0.34657141"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51398"
                           xFract="0.14500181"
                           y3="3.5057"
                           yFract="0.39081452"
                           z3="7.73521"
                           zFract="0.34871745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81564"
                           xFract="0.39471885"
                           y3="1.27465"
                           yFract="0.14209765"
                           z3="7.70799"
                           zFract="0.34740418"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11156"
                           xFract="0.39657379"
                           y3="3.49709"
                           yFract="0.38985468"
                           z3="7.92448"
                           zFract="0.35016048"/>
                     <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="3.64039"
                           xFract="0.06848801"
                           y3="5.1036"
                           yFract="0.56894799"
                           z3="5.68775"
                           zFract="0.24914712"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91274"
                           xFract="0.06828168"
                           y3="7.32213"
                           yFract="0.81626913"
                           z3="5.87605"
                           zFract="0.25064882"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23382"
                           xFract="0.31933342"
                           y3="5.10085"
                           yFract="0.56864142"
                           z3="5.8489"
                           zFract="0.2492665"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52083"
                           xFract="0.32075854"
                           y3="7.31552"
                           yFract="0.81553225"
                           z3="6.03687"
                           zFract="0.25071678"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80045"
                           xFract="0.14580443"
                           y3="5.73064"
                           yFract="0.63885024"
                           z3="7.94079"
                           zFract="0.35098244"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1160"
                           xFract="0.14647825"
                           y3="8.00852"
                           yFract="0.89278771"
                           z3="8.02749"
                           zFract="0.34746996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44265"
                           xFract="0.3992601"
                           y3="5.76578"
                           yFract="0.64276764"
                           z3="8.06726"
                           zFract="0.34926266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69966"
                           xFract="0.39723054"
                           y3="7.99044"
                           yFract="0.89077215"
                           z3="8.21175"
                           zFract="0.34873276"/>
                     <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="6.22098"
                           xFract="0.56775957"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68604"
                           zFract="0.24913356"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50709"
                           xFract="0.56820143"
                           y3="2.83567"
                           yFract="0.31611975"
                           z3="5.85521"
                           zFract="0.24967307"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81349"
                           xFract="0.81941343"
                           y3="0.58595"
                           yFract="0.06532155"
                           z3="5.8298"
                           zFract="0.24846265"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11164"
                           xFract="0.81889285"
                           y3="2.85505"
                           yFract="0.31828022"
                           z3="5.99468"
                           zFract="0.2487012"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41252"
                           xFract="0.64550959"
                           y3="1.27889"
                           yFract="0.14257032"
                           z3="7.85897"
                           zFract="0.34702241"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7296"
                           xFract="0.65138075"
                           y3="3.46584"
                           yFract="0.38637093"
                           z3="7.9981"
                           zFract="0.34612944"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01066"
                           xFract="0.89742835"
                           y3="1.26501"
                           yFract="0.14102298"
                           z3="7.94631"
                           zFract="0.34366668"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26865"
                           xFract="0.8959722"
                           y3="3.48105"
                           yFract="0.38806654"
                           z3="8.17396"
                           zFract="0.3470693"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.07919"
                           xFract="0.07216022"
                           y3="0.57912"
                           yFract="0.06456015"
                           z3="5.35644"
                           zFract="0.24847274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36555"
                           xFract="0.0707393"
                           y3="2.84391"
                           yFract="0.31703834"
                           z3="5.53309"
                           zFract="0.24930746"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65211"
                           xFract="0.31965086"
                           y3="0.60108"
                           yFract="0.06700824"
                           z3="5.51133"
                           zFract="0.24831487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94184"
                           xFract="0.31985291"
                           y3="2.84251"
                           yFract="0.31688227"
                           z3="5.69741"
                           zFract="0.2496235"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20773"
                           xFract="0.14260591"
                           y3="1.27502"
                           yFract="0.14213889"
                           z3="7.53092"
                           zFract="0.34657994"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51303"
                           xFract="0.14500549"
                           y3="3.50398"
                           yFract="0.39062277"
                           z3="7.7351"
                           zFract="0.34871787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81733"
                           xFract="0.39503049"
                           y3="1.27198"
                           yFract="0.1418"
                           z3="7.70932"
                           zFract="0.34746647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11021"
                           xFract="0.39643552"
                           y3="3.49723"
                           yFract="0.38987028"
                           z3="7.92816"
                           zFract="0.35033765"/>
                     <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="3.64331"
                           xFract="0.06885912"
                           y3="5.1020"
                           yFract="0.56876962"
                           z3="5.68854"
                           zFract="0.24917861"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9127"
                           xFract="0.0682706"
                           y3="7.32226"
                           yFract="0.81628362"
                           z3="5.87777"
                           zFract="0.25072981"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23195"
                           xFract="0.31914543"
                           y3="5.10098"
                           yFract="0.56865591"
                           z3="5.84666"
                           zFract="0.24916606"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52048"
                           xFract="0.32064086"
                           y3="7.31703"
                           yFract="0.81570058"
                           z3="6.03455"
                           zFract="0.25060588"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79905"
                           xFract="0.14580071"
                           y3="5.72827"
                           yFract="0.63858604"
                           z3="7.94488"
                           zFract="0.35118328"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11494"
                           xFract="0.1464141"
                           y3="8.00783"
                           yFract="0.89271079"
                           z3="8.02929"
                           zFract="0.34755904"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44168"
                           xFract="0.39913246"
                           y3="5.76639"
                           yFract="0.64283564"
                           z3="8.06066"
                           zFract="0.34895325"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70171"
                           xFract="0.39751144"
                           y3="7.98895"
                           yFract="0.89060605"
                           z3="8.2111"
                           zFract="0.34869869"/>
                     <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="6.22193"
                           xFract="0.56786751"
                           y3="0.60457"
                           yFract="0.0673973"
                           z3="5.68811"
                           zFract="0.2492289"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50984"
                           xFract="0.56853834"
                           y3="2.83439"
                           yFract="0.31597705"
                           z3="5.85636"
                           zFract="0.2497215"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81575"
                           xFract="0.8196169"
                           y3="0.58622"
                           yFract="0.06535165"
                           z3="5.82859"
                           zFract="0.24839863"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11265"
                           xFract="0.81898826"
                           y3="2.85509"
                           yFract="0.31828468"
                           z3="5.99604"
                           zFract="0.24876234"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41572"
                           xFract="0.64581059"
                           y3="1.27904"
                           yFract="0.14258704"
                           z3="7.85777"
                           zFract="0.34695635"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7276"
                           xFract="0.65110357"
                           y3="3.46735"
                           yFract="0.38653927"
                           z3="7.99971"
                           zFract="0.3462086"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00857"
                           xFract="0.89716802"
                           y3="1.26606"
                           yFract="0.14114004"
                           z3="7.94951"
                           zFract="0.34382183"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26967"
                           xFract="0.89618686"
                           y3="3.47896"
                           yFract="0.38783355"
                           z3="8.17374"
                           zFract="0.34705948"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
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                           yFract="0.99343384"
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                  <formula concise="HBr5Cu64">
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</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="1.07627"
                           xFract="0.07187629"
                           y3="0.57915"
                           yFract="0.06456349"
                           z3="5.35743"
                           zFract="0.2485278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36368"
                           xFract="0.07065238"
                           y3="2.84222"
                           yFract="0.31684994"
                           z3="5.53301"
                           zFract="0.24931191"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65454"
                           xFract="0.31975304"
                           y3="0.60347"
                           yFract="0.06727468"
                           z3="5.51251"
                           zFract="0.24835951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9433"
                           xFract="0.31995572"
                           y3="2.8432"
                           yFract="0.31695919"
                           z3="5.70134"
                           zFract="0.24980344"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20785"
                           xFract="0.14281187"
                           y3="1.27152"
                           yFract="0.14174872"
                           z3="7.53194"
                           zFract="0.34663353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14525999"
                           y3="3.50495"
                           yFract="0.39073091"
                           z3="7.72916"
                           zFract="0.34842698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82108"
                           xFract="0.39542185"
                           y3="1.27146"
                           yFract="0.14174203"
                           z3="7.71471"
                           zFract="0.34771065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10843"
                           xFract="0.39628011"
                           y3="3.49693"
                           yFract="0.38983684"
                           z3="7.92817"
                           zFract="0.35034376"/>
                     <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="3.64463"
                           xFract="0.06911166"
                           y3="5.09975"
                           yFract="0.56851879"
                           z3="5.68951"
                           zFract="0.2492243"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91152"
                           xFract="0.06827426"
                           y3="7.32014"
                           yFract="0.81604729"
                           z3="5.87768"
                           zFract="0.25073251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23071"
                           xFract="0.31907166"
                           y3="5.10015"
                           yFract="0.56856338"
                           z3="5.84431"
                           zFract="0.24906022"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51878"
                           xFract="0.32026829"
                           y3="7.32078"
                           yFract="0.81611863"
                           z3="6.03099"
                           zFract="0.25043667"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79895"
                           xFract="0.14593432"
                           y3="5.72569"
                           yFract="0.63829842"
                           z3="7.94639"
                           zFract="0.35125907"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11317"
                           xFract="0.14634629"
                           y3="8.00597"
                           yFract="0.89250343"
                           z3="8.03168"
                           zFract="0.34767994"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43899"
                           xFract="0.3990046"
                           y3="5.76401"
                           yFract="0.64257032"
                           z3="8.05624"
                           zFract="0.34875659"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70355"
                           xFract="0.3977887"
                           y3="7.98716"
                           yFract="0.8904065"
                           z3="8.20977"
                           zFract="0.34863366"/>
                     <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="6.22479"
                           xFract="0.5681001"
                           y3="0.60536"
                           yFract="0.06748537"
                           z3="5.69099"
                           zFract="0.24935512"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51103"
                           xFract="0.56865115"
                           y3="2.83443"
                           yFract="0.31598151"
                           z3="5.85696"
                           zFract="0.24974629"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81847"
                           xFract="0.81993814"
                           y3="0.58517"
                           yFract="0.0652346"
                           z3="5.82643"
                           zFract="0.24829069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11213"
                           xFract="0.81874585"
                           y3="2.85855"
                           yFract="0.3186704"
                           z3="5.99857"
                           zFract="0.24887735"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41932"
                           xFract="0.64607084"
                           y3="1.28062"
                           yFract="0.14276318"
                           z3="7.85638"
                           zFract="0.34687779"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7243"
                           xFract="0.65053024"
                           y3="3.47193"
                           yFract="0.38704984"
                           z3="8.00476"
                           zFract="0.34644858"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0057"
                           xFract="0.89683006"
                           y3="1.26715"
                           yFract="0.14126155"
                           z3="7.95308"
                           zFract="0.34399662"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2689"
                           xFract="0.89625014"
                           y3="3.47648"
                           yFract="0.38755708"
                           z3="8.17529"
                           zFract="0.34713892"/>
                     <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="8.80773"
                           xFract="0.56907381"
                           y3="5.08402"
                           yFract="0.56676521"
                           z3="5.99015"
                           zFract="0.24852743"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07478"
                           xFract="0.07171338"
                           y3="0.57949"
                           yFract="0.06460139"
                           z3="5.36027"
                           zFract="0.24866543"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3636"
                           xFract="0.07068907"
                           y3="2.84142"
                           yFract="0.31676076"
                           z3="5.53207"
                           zFract="0.24926915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65519"
                           xFract="0.31967871"
                           y3="0.60594"
                           yFract="0.06755003"
                           z3="5.51332"
                           zFract="0.2483917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9451"
                           xFract="0.32022967"
                           y3="2.8414"
                           yFract="0.31675853"
                           z3="5.70121"
                           zFract="0.24979512"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20664"
                           xFract="0.14280652"
                           y3="1.26951"
                           yFract="0.14152464"
                           z3="7.53084"
                           zFract="0.34658851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5228"
                           xFract="0.14574722"
                           y3="3.50763"
                           yFract="0.39102967"
                           z3="7.72667"
                           zFract="0.34828612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82455"
                           xFract="0.39574062"
                           y3="1.27176"
                           yFract="0.14177547"
                           z3="7.71986"
                           zFract="0.34794296"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10844"
                           xFract="0.39628108"
                           y3="3.49693"
                           yFract="0.38983684"
                           z3="7.92739"
                           zFract="0.35030696"/>
                     <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="3.64342"
                           xFract="0.06904079"
                           y3="5.09892"
                           yFract="0.56842626"
                           z3="5.68914"
                           zFract="0.24921173"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91117"
                           xFract="0.06835593"
                           y3="7.31806"
                           yFract="0.81581541"
                           z3="5.87742"
                           zFract="0.25072474"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23188"
                           xFract="0.31920697"
                           y3="5.09975"
                           yFract="0.56851879"
                           z3="5.84377"
                           zFract="0.24903205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51627"
                           xFract="0.31985296"
                           y3="7.32389"
                           yFract="0.81646533"
                           z3="6.03058"
                           zFract="0.25041939"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80022"
                           xFract="0.14613316"
                           y3="5.72432"
                           yFract="0.63814569"
                           z3="7.9475"
                           zFract="0.35131003"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11202"
                           xFract="0.14638562"
                           y3="8.00326"
                           yFract="0.89220132"
                           z3="8.03308"
                           zFract="0.3477538"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43741"
                           xFract="0.39898792"
                           y3="5.76156"
                           yFract="0.6422972"
                           z3="8.05429"
                           zFract="0.3486733"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70379"
                           xFract="0.39792519"
                           y3="7.98512"
                           yFract="0.89017908"
                           z3="8.20762"
                           zFract="0.348535"/>
                     <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="6.22732"
                           xFract="0.56828191"
                           y3="0.60649"
                           yFract="0.06761135"
                           z3="5.69158"
                           zFract="0.24937375"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51121"
                           xFract="0.56855804"
                           y3="2.83642"
                           yFract="0.31620336"
                           z3="5.85743"
                           zFract="0.2497646"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81993"
                           xFract="0.82015757"
                           y3="0.58376"
                           yFract="0.06507741"
                           z3="5.82611"
                           zFract="0.24827374"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11074"
                           xFract="0.81839658"
                           y3="2.86242"
                           yFract="0.31910183"
                           z3="6.00077"
                           zFract="0.24897863"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42163"
                           xFract="0.64612532"
                           y3="1.28366"
                           yFract="0.14310208"
                           z3="7.85517"
                           zFract="0.34680899"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72043"
                           xFract="0.6498474"
                           y3="3.47749"
                           yFract="0.38766967"
                           z3="8.01167"
                           zFract="0.34677626"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00463"
                           xFract="0.89668998"
                           y3="1.26781"
                           yFract="0.14133513"
                           z3="7.95477"
                           zFract="0.34407829"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26764"
                           xFract="0.89621053"
                           y3="3.4750"
                           yFract="0.38739209"
                           z3="8.17764"
                           zFract="0.34725583"/>
                     <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="8.80993"
                           xFract="0.56914376"
                           y3="5.08659"
                           yFract="0.56705172"
                           z3="5.99059"
                           zFract="0.24853754"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10764"
                           xFract="0.5692981"
                           y3="7.34277"
                           yFract="0.81857007"
                           z3="6.19044"
                           zFract="0.25044776"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40792"
                           xFract="0.82028835"
                           y3="5.08639"
                           yFract="0.56702942"
                           z3="6.14256"
                           zFract="0.24820667"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69613"
                           xFract="0.82060335"
                           y3="7.32314"
                           yFract="0.81638172"
                           z3="6.35166"
                           zFract="0.25061288"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98888"
                           xFract="0.64594554"
                           y3="5.75578"
                           yFract="0.64165284"
                           z3="8.15299"
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                  <formula concise="HBr5Cu64">
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                     <scalar units="unit:dalton">4466.463999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           yFract="0.49343384"
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                           yFract="0.31691906"
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                           zFract="0.2493177"/>
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                           yFract="0.06753554"
                           z3="5.51379"
                           zFract="0.24841474"/>
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                           yFract="0.31651439"
                           z3="5.69741"
                           zFract="0.24961782"/>
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                           yFract="0.1417097"
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                           yFract="0.39091039"
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                           yFract="0.14171304"
                           z3="7.72089"
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                           yFract="0.38998845"
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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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                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07542"
                           xFract="0.07170417"
                           y3="0.58077"
                           yFract="0.06474409"
                           z3="5.36084"
                           zFract="0.24868832"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36485"
                           xFract="0.0706894"
                           y3="2.84359"
                           yFract="0.31700267"
                           z3="5.53378"
                           zFract="0.24934255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65484"
                           xFract="0.31965543"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.51403"
                           zFract="0.2484265"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94605"
                           xFract="0.32050698"
                           y3="2.83806"
                           yFract="0.31638618"
                           z3="5.69543"
                           zFract="0.24952543"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2082"
                           xFract="0.14281738"
                           y3="1.27203"
                           yFract="0.14180557"
                           z3="7.53098"
                           zFract="0.3465864"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52458"
                           xFract="0.14601035"
                           y3="3.50599"
                           yFract="0.39084684"
                           z3="7.72786"
                           zFract="0.34833983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8234"
                           xFract="0.39567721"
                           y3="1.2709"
                           yFract="0.1416796"
                           z3="7.72143"
                           zFract="0.34802174"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10857"
                           xFract="0.3961787"
                           y3="3.4990"
                           yFract="0.3900676"
                           z3="7.92725"
                           zFract="0.35029652"/>
                     <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="3.64186"
                           xFract="0.06884667"
                           y3="5.0997"
                           yFract="0.56851322"
                           z3="5.68641"
                           zFract="0.24908621"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9129"
                           xFract="0.06856481"
                           y3="7.31731"
                           yFract="0.8157318"
                           z3="5.87767"
                           zFract="0.25073279"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23444"
                           xFract="0.31940223"
                           y3="5.10069"
                           yFract="0.56862358"
                           z3="5.84546"
                           zFract="0.24910278"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51622"
                           xFract="0.31992032"
                           y3="7.32259"
                           yFract="0.81632041"
                           z3="6.0345"
                           zFract="0.25060653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80367"
                           xFract="0.14642445"
                           y3="5.72508"
                           yFract="0.63823042"
                           z3="7.94731"
                           zFract="0.35128985"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11292"
                           xFract="0.14656702"
                           y3="8.00156"
                           yFract="0.89201181"
                           z3="8.03258"
                           zFract="0.34773047"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43792"
                           xFract="0.39889561"
                           y3="5.76411"
                           yFract="0.64258147"
                           z3="8.05394"
                           zFract="0.34865107"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70198"
                           xFract="0.39770968"
                           y3="7.98585"
                           yFract="0.89026046"
                           z3="8.2060"
                           zFract="0.34846262"/>
                     <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="6.22723"
                           xFract="0.56826932"
                           y3="0.60656"
                           yFract="0.06761915"
                           z3="5.68893"
                           zFract="0.24924895"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51318"
                           xFract="0.56856244"
                           y3="2.83977"
                           yFract="0.31657681"
                           z3="5.85823"
                           zFract="0.24979105"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81947"
                           xFract="0.82012754"
                           y3="0.5835"
                           yFract="0.06504843"
                           z3="5.82932"
                           zFract="0.24842685"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10824"
                           xFract="0.81811605"
                           y3="2.86312"
                           yFract="0.31917987"
                           z3="6.00371"
                           zFract="0.24912329"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42313"
                           xFract="0.64604098"
                           y3="1.28779"
                           yFract="0.14356249"
                           z3="7.85262"
                           zFract="0.34667753"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72124"
                           xFract="0.64989238"
                           y3="3.47809"
                           yFract="0.38773656"
                           z3="8.01431"
                           zFract="0.3468974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00512"
                           xFract="0.89663628"
                           y3="1.26963"
                           yFract="0.14153802"
                           z3="7.95313"
                           zFract="0.34399651"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26984"
                           xFract="0.89632935"
                           y3="3.47669"
                           yFract="0.38758049"
                           z3="8.18003"
                           zFract="0.34735935"/>
                     <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="8.81124"
                           xFract="0.56922596"
                           y3="5.08739"
                           yFract="0.5671409"
                           z3="5.99262"
                           zFract="0.24862814"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11009"
                           xFract="0.5695477"
                           y3="7.34254"
                           yFract="0.81854443"
                           z3="6.19033"
                           zFract="0.25043589"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40513"
                           xFract="0.82009862"
                           y3="5.08495"
                           yFract="0.56686889"
                           z3="6.1420"
                           zFract="0.24819072"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69614"
                           xFract="0.82049103"
                           y3="7.32518"
                           yFract="0.81660914"
                           z3="6.35085"
                           zFract="0.25057125"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9904"
                           xFract="0.64614689"
                           y3="5.7548"
                           yFract="0.64154359"
                           z3="8.15194"
                           zFract="0.34592206"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26339"
                           xFract="0.645717"
                           y3="7.97847"
                           yFract="0.88943774"
                           z3="8.36226"
                           zFract="0.34845156"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54921"
                           xFract="0.89308658"
                           y3="5.76212"
                           yFract="0.64235962"
                           z3="8.33719"
                           zFract="0.34726082"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88077"
                           xFract="0.89808954"
                           y3="7.98991"
                           yFract="0.89071307"
                           z3="8.58147"
                           zFract="0.35121564"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.09865"
                           xFract="0.09838891"
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                  <formula concise="HBr5Cu64">
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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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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07563"
                           xFract="0.07169948"
                           y3="0.58122"
                           yFract="0.06479425"
                           z3="5.36103"
                           zFract="0.24869592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36529"
                           xFract="0.07069028"
                           y3="2.84434"
                           yFract="0.31708628"
                           z3="5.53437"
                           zFract="0.24936784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65472"
                           xFract="0.31964771"
                           y3="0.60568"
                           yFract="0.06752105"
                           z3="5.51427"
                           zFract="0.24843828"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94637"
                           xFract="0.32060177"
                           y3="2.83691"
                           yFract="0.31625798"
                           z3="5.69344"
                           zFract="0.2494326"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20874"
                           xFract="0.14282126"
                           y3="1.2729"
                           yFract="0.14190256"
                           z3="7.53103"
                           zFract="0.34658575"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52519"
                           xFract="0.14610041"
                           y3="3.50543"
                           yFract="0.39078442"
                           z3="7.72827"
                           zFract="0.34835833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8230"
                           xFract="0.39565521"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.72197"
                           zFract="0.34804886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10862"
                           xFract="0.3961441"
                           y3="3.49971"
                           yFract="0.39014675"
                           z3="7.9272"
                           zFract="0.35029284"/>
                     <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="3.64133"
                           xFract="0.06878045"
                           y3="5.09997"
                           yFract="0.56854332"
                           z3="5.68548"
                           zFract="0.24904344"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9135"
                           xFract="0.06863669"
                           y3="7.31706"
                           yFract="0.81570393"
                           z3="5.87776"
                           zFract="0.25073572"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23532"
                           xFract="0.31946953"
                           y3="5.10101"
                           yFract="0.56865926"
                           z3="5.84605"
                           zFract="0.24912752"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5162"
                           xFract="0.31994282"
                           y3="7.32215"
                           yFract="0.81627136"
                           z3="6.03585"
                           zFract="0.25067097"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80486"
                           xFract="0.14652448"
                           y3="5.72535"
                           yFract="0.63826051"
                           z3="7.94724"
                           zFract="0.35128266"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11322"
                           xFract="0.14662822"
                           y3="8.00098"
                           yFract="0.89194715"
                           z3="8.03241"
                           zFract="0.34772255"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4381"
                           xFract="0.39886414"
                           y3="5.76499"
                           yFract="0.64267957"
                           z3="8.05383"
                           zFract="0.34864389"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70136"
                           xFract="0.39763531"
                           y3="7.98611"
                           yFract="0.89028945"
                           z3="8.20545"
                           zFract="0.34843804"/>
                     <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="6.2272"
                           xFract="0.56826476"
                           y3="0.60659"
                           yFract="0.06762249"
                           z3="5.68801"
                           zFract="0.24920561"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51385"
                           xFract="0.56856335"
                           y3="2.84092"
                           yFract="0.31670502"
                           z3="5.8585"
                           zFract="0.24979992"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81931"
                           xFract="0.82011707"
                           y3="0.58341"
                           yFract="0.06503839"
                           z3="5.83042"
                           zFract="0.24847933"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10739"
                           xFract="0.81802056"
                           y3="2.86336"
                           yFract="0.31920662"
                           z3="6.00472"
                           zFract="0.24917297"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42365"
                           xFract="0.64601239"
                           y3="1.28921"
                           yFract="0.14372079"
                           z3="7.85175"
                           zFract="0.34663264"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72151"
                           xFract="0.64990681"
                           y3="3.4783"
                           yFract="0.38775997"
                           z3="8.01522"
                           zFract="0.34693917"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00528"
                           xFract="0.89661676"
                           y3="1.27026"
                           yFract="0.14160825"
                           z3="7.95257"
                           zFract="0.34396859"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2706"
                           xFract="0.89637005"
                           y3="3.47728"
                           yFract="0.38764626"
                           z3="8.18085"
                           zFract="0.34739483"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81169"
                           xFract="0.56925447"
                           y3="5.08766"
                           yFract="0.567171"
                           z3="5.99331"
                           zFract="0.24865892"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11094"
                           xFract="0.56963431"
                           y3="7.34246"
                           yFract="0.81853551"
                           z3="6.19029"
                           zFract="0.25043168"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40417"
                           xFract="0.82003359"
                           y3="5.08445"
                           yFract="0.56681315"
                           z3="6.1418"
                           zFract="0.24818489"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69614"
                           xFract="0.82045216"
                           y3="7.32588"
                           yFract="0.81668718"
                           z3="6.35057"
                           zFract="0.25055688"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99092"
                           xFract="0.64621548"
                           y3="5.75447"
                           yFract="0.6415068"
                           z3="8.15159"
                           zFract="0.34590461"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26281"
                           xFract="0.64562096"
                           y3="7.97919"
                           yFract="0.88951801"
                           z3="8.36286"
                           zFract="0.34848032"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5496"
                           xFract="0.89312039"
                           y3="5.76219"
                           yFract="0.64236743"
                           z3="8.33656"
                           zFract="0.34722988"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88121"
                           xFract="0.8981082"
                           y3="7.99034"
                           yFract="0.89076101"
                           z3="8.58203"
                           zFract="0.35124005"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.09361"
                           xFract="0.09778289"
                           y3="7.10572"
                           yFract="0.7921438"
                           z3="10.07031"
                           zFract="0.44824598"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.28673"
                           xFract="0.28954872"
                           y3="0.50713"
                           yFract="0.05653472"
                           z3="9.65289"
                           zFract="0.44479895"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.70821"
                           xFract="0.50873178"
                           y3="4.25669"
                           yFract="0.47453468"
                           z3="10.09839"
                           zFract="0.44678368"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.21626"
                           xFract="0.68745569"
                           y3="8.88553"
                           yFract="0.99055655"
                           z3="10.50967"
                           zFract="0.44543666"/>
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                  <formula concise="HBr5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="5.69246"
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                           yFract="0.39027049"
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                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07756"
                           xFract="0.07180274"
                           y3="0.58272"
                           yFract="0.06496147"
                           z3="5.35921"
                           zFract="0.24860204"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36527"
                           xFract="0.07054119"
                           y3="2.84699"
                           yFract="0.3173817"
                           z3="5.53664"
                           zFract="0.24947051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65381"
                           xFract="0.31969969"
                           y3="0.60316"
                           yFract="0.06724012"
                           z3="5.51409"
                           zFract="0.24843663"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94711"
                           xFract="0.32067719"
                           y3="2.83684"
                           yFract="0.31625018"
                           z3="5.69193"
                           zFract="0.24935939"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21046"
                           xFract="0.14285092"
                           y3="1.27536"
                           yFract="0.1421768"
                           z3="7.53434"
                           zFract="0.34673274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52381"
                           xFract="0.14608807"
                           y3="3.50325"
                           yFract="0.39054139"
                           z3="7.72657"
                           zFract="0.3482858"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82111"
                           xFract="0.3954714"
                           y3="1.27062"
                           yFract="0.14164838"
                           z3="7.72081"
                           zFract="0.34799958"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10757"
                           xFract="0.39594765"
                           y3="3.50142"
                           yFract="0.39033738"
                           z3="7.92622"
                           zFract="0.3502468"/>
                     <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="3.64201"
                           xFract="0.06881953"
                           y3="5.10045"
                           yFract="0.56859683"
                           z3="5.68498"
                           zFract="0.2490171"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9145"
                           xFract="0.06869115"
                           y3="7.31782"
                           yFract="0.81578865"
                           z3="5.87742"
                           zFract="0.25071553"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2350"
                           xFract="0.31946192"
                           y3="5.10059"
                           yFract="0.56861243"
                           z3="5.84672"
                           zFract="0.24916074"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51944"
                           xFract="0.32029433"
                           y3="7.32146"
                           yFract="0.81619444"
                           z3="6.03554"
                           zFract="0.25064816"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80594"
                           xFract="0.14665165"
                           y3="5.72494"
                           yFract="0.63821481"
                           z3="7.9445"
                           zFract="0.35115104"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11452"
                           xFract="0.14656953"
                           y3="8.0043"
                           yFract="0.89231726"
                           z3="8.03278"
                           zFract="0.3477307"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44102"
                           xFract="0.39897537"
                           y3="5.76807"
                           yFract="0.64302293"
                           z3="8.05651"
                           zFract="0.34875668"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70141"
                           xFract="0.39746411"
                           y3="7.98928"
                           yFract="0.89064284"
                           z3="8.20704"
                           zFract="0.34850757"/>
                     <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="6.22637"
                           xFract="0.56817175"
                           y3="0.60682"
                           yFract="0.06764813"
                           z3="5.6879"
                           zFract="0.24920243"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51441"
                           xFract="0.56849586"
                           y3="2.84311"
                           yFract="0.31694916"
                           z3="5.85801"
                           zFract="0.24977154"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8189"
                           xFract="0.82005578"
                           y3="0.5838"
                           yFract="0.06508187"
                           z3="5.83084"
                           zFract="0.24849967"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10793"
                           xFract="0.81813551"
                           y3="2.86223"
                           yFract="0.31908065"
                           z3="6.00505"
                           zFract="0.24918886"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4220"
                           xFract="0.64584678"
                           y3="1.28932"
                           yFract="0.14373306"
                           z3="7.8522"
                           zFract="0.34665844"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72473"
                           xFract="0.65024417"
                           y3="3.47783"
                           yFract="0.38770758"
                           z3="8.0170"
                           zFract="0.34701459"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00899"
                           xFract="0.89688542"
                           y3="1.27188"
                           yFract="0.14178885"
                           z3="7.95324"
                           zFract="0.34398677"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2758"
                           xFract="0.89663059"
                           y3="3.48164"
                           yFract="0.38813231"
                           z3="8.18638"
                           zFract="0.34763329"/>
                     <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="8.81189"
                           xFract="0.56925881"
                           y3="5.08793"
                           yFract="0.5672011"
                           z3="5.99362"
                           zFract="0.24867251"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11152"
                           xFract="0.56971259"
                           y3="7.34206"
                           yFract="0.81849092"
                           z3="6.19114"
                           zFract="0.25047075"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40218"
                           xFract="0.81993674"
                           y3="5.08273"
                           yFract="0.56662141"
                           z3="6.14054"
                           zFract="0.2481341"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69571"
                           xFract="0.82029842"
                           y3="7.3279"
                           yFract="0.81691237"
                           z3="6.35213"
                           zFract="0.2506283"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99449"
                           xFract="0.64650838"
                           y3="5.75541"
                           yFract="0.6416116"
                           z3="8.1523"
                           zFract="0.34592622"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26277"
                           xFract="0.6454244"
                           y3="7.98266"
                           yFract="0.88990484"
                           z3="8.36594"
                           zFract="0.34861986"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54927"
                           xFract="0.89317789"
                           y3="5.76058"
                           yFract="0.64218795"
                           z3="8.33544"
                           zFract="0.34718071"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87908"
                           xFract="0.89771016"
                           y3="7.9938"
                           yFract="0.89114673"
                           z3="8.58438"
                           zFract="0.35135122"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.08014"
                           xFract="0.09595605"
                           y3="7.11517"
                           yFract="0.79319728"
                           z3="10.06538"
                           zFract="0.44803662"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.27933"
                           xFract="0.28889283"
                           y3="0.50606"
                           yFract="0.05641544"
                           z3="9.65028"
                           zFract="0.44469903"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.70606"
                           xFract="0.50810969"
                           y3="4.26415"
                           yFract="0.47536632"
                           z3="10.09769"
                           zFract="0.44674442"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.20333"
                           xFract="0.68557776"
                           y3="8.89684"
                           yFract="0.99181739"
                           z3="10.50958"
                           zFract="0.44545083"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="11.82007"
                           xFract="0.89131658"
                           y3="4.52476"
                           yFract="0.50441906"
                           z3="10.36871"
                           zFract="0.44721663"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.73241"
                           xFract="0.2280083"
                           y3="4.13188"
                           yFract="0.4606209"
                           z3="8.72233"
                           zFract="0.39069817"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                  <formula concise="HBr5Cu64">
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                     <scalar units="unit:dalton">4466.463999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.16843362"
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                           z3="1.43209"
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                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.06498934"
                           z3="5.35872"
                           zFract="0.24857563"/>
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                           yFract="0.31731258"
                           z3="5.53664"
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                           y3="0.60344"
                           yFract="0.06727133"
                           z3="5.5137"
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                           y3="2.83831"
                           yFract="0.31641405"
                           z3="5.69395"
                           zFract="0.24945362"/>
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                           y3="1.27692"
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                           z3="7.53358"
                           zFract="0.34669837"/>
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                           yFract="0.3906774"
                           z3="7.72472"
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                           yFract="0.1418602"
                           z3="7.71832"
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                           y3="3.50125"
                           yFract="0.39031843"
                           z3="7.92515"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           z3="5.68573"
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                           yFract="0.81597482"
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                           yFract="0.56866594"
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                           yFract="0.81621228"
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07897"
                           xFract="0.0719196"
                           y3="0.58307"
                           yFract="0.06500049"
                           z3="5.35853"
                           zFract="0.24856532"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3645"
                           xFract="0.07051507"
                           y3="2.84612"
                           yFract="0.31728471"
                           z3="5.53663"
                           zFract="0.24947371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65327"
                           xFract="0.31962528"
                           y3="0.60356"
                           yFract="0.06728471"
                           z3="5.51355"
                           zFract="0.24841206"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94641"
                           xFract="0.32049513"
                           y3="2.8389"
                           yFract="0.31647983"
                           z3="5.69477"
                           zFract="0.24949187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20848"
                           xFract="0.14253791"
                           y3="1.27755"
                           yFract="0.14242094"
                           z3="7.53328"
                           zFract="0.34668482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52494"
                           xFract="0.14610179"
                           y3="3.50497"
                           yFract="0.39073314"
                           z3="7.72397"
                           zFract="0.34815708"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82136"
                           xFract="0.3953473"
                           y3="1.27329"
                           yFract="0.14194603"
                           z3="7.71731"
                           zFract="0.34782938"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10803"
                           xFract="0.39600544"
                           y3="3.50118"
                           yFract="0.39031063"
                           z3="7.92472"
                           zFract="0.35017515"/>
                     <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="3.64289"
                           xFract="0.06883351"
                           y3="5.10173"
                           yFract="0.56873952"
                           z3="5.68604"
                           zFract="0.2490624"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91437"
                           xFract="0.06854864"
                           y3="7.32016"
                           yFract="0.81604951"
                           z3="5.87779"
                           zFract="0.25072944"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23401"
                           xFract="0.31932846"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.84588"
                           zFract="0.24912285"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52031"
                           xFract="0.32036621"
                           y3="7.32168"
                           yFract="0.81621896"
                           z3="6.03362"
                           zFract="0.25055475"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80392"
                           xFract="0.14638475"
                           y3="5.72623"
                           yFract="0.63835862"
                           z3="7.94117"
                           zFract="0.35099771"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1155"
                           xFract="0.14640159"
                           y3="8.00903"
                           yFract="0.89284456"
                           z3="8.03077"
                           zFract="0.3476252"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4439"
                           xFract="0.39913382"
                           y3="5.77023"
                           yFract="0.64326373"
                           z3="8.05801"
                           zFract="0.34881549"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70359"
                           xFract="0.39766985"
                           y3="7.98937"
                           yFract="0.89065287"
                           z3="8.20838"
                           zFract="0.34856431"/>
                     <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="6.22564"
                           xFract="0.56804788"
                           y3="0.60778"
                           yFract="0.06775515"
                           z3="5.68957"
                           zFract="0.24928168"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51355"
                           xFract="0.56849214"
                           y3="2.84168"
                           yFract="0.31678974"
                           z3="5.85845"
                           zFract="0.24979716"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81933"
                           xFract="0.82001738"
                           y3="0.58524"
                           yFract="0.0652424"
                           z3="5.83036"
                           zFract="0.24847339"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11077"
                           xFract="0.81845335"
                           y3="2.86145"
                           yFract="0.31899369"
                           z3="6.00514"
                           zFract="0.24918621"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42094"
                           xFract="0.64565325"
                           y3="1.29096"
                           yFract="0.14391588"
                           z3="7.85179"
                           zFract="0.34663943"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72701"
                           xFract="0.65048678"
                           y3="3.47743"
                           yFract="0.38766298"
                           z3="8.01667"
                           zFract="0.34699312"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01205"
                           xFract="0.89708959"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.95418"
                           zFract="0.3440195"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27551"
                           xFract="0.89661977"
                           y3="3.48133"
                           yFract="0.38809775"
                           z3="8.18629"
                           zFract="0.3476304"/>
                     <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="8.81123"
                           xFract="0.56924388"
                           y3="5.08705"
                           yFract="0.567103"
                           z3="5.99362"
                           zFract="0.24867588"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11114"
                           xFract="0.5696703"
                           y3="7.34216"
                           yFract="0.81850207"
                           z3="6.19312"
                           zFract="0.25056504"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40357"
                           xFract="0.82001835"
                           y3="5.08368"
                           yFract="0.56672731"
                           z3="6.14009"
                           zFract="0.24810728"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69532"
                           xFract="0.82029182"
                           y3="7.32734"
                           yFract="0.81684994"
                           z3="6.35466"
                           zFract="0.25074965"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99572"
                           xFract="0.64645068"
                           y3="5.75859"
                           yFract="0.6419661"
                           z3="8.15376"
                           zFract="0.34598619"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26371"
                           xFract="0.6455297"
                           y3="7.9824"
                           yFract="0.88987586"
                           z3="8.36573"
                           zFract="0.34860768"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55066"
                           xFract="0.89322008"
                           y3="5.76224"
                           yFract="0.642373"
                           z3="8.33426"
                           zFract="0.34711829"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87781"
                           xFract="0.89751132"
                           y3="7.99517"
                           yFract="0.89129945"
                           z3="8.58502"
                           zFract="0.35138277"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.06823"
                           xFract="0.09451879"
                           y3="7.12032"
                           yFract="0.7937714"
                           z3="10.06197"
                           zFract="0.44790161"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.27428"
                           xFract="0.28844465"
                           y3="0.50534"
                           yFract="0.05633517"
                           z3="9.65377"
                           zFract="0.44487935"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.70289"
                           xFract="0.50762889"
                           y3="4.26729"
                           yFract="0.47571637"
                           z3="10.0996"
                           zFract="0.44683838"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.19292"
                           xFract="0.68423107"
                           y3="8.90297"
                           yFract="0.99250076"
                           z3="10.50988"
                           zFract="0.44548478"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="11.81518"
                           xFract="0.89073727"
                           y3="4.52668"
                           yFract="0.5046331"
                           z3="10.36831"
                           zFract="0.44720867"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.73133"
                           xFract="0.22781006"
                           y3="4.13357"
                           yFract="0.4608093"
                           z3="8.72029"
                           zFract="0.39060227"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
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               <molecule id="calculation.position.44">
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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"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0792"
                           xFract="0.07194406"
                           y3="0.58303"
                           yFract="0.06499603"
                           z3="5.35773"
                           zFract="0.24852701"/>
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                           x3="2.36437"
                           xFract="0.07053027"
                           y3="2.84562"
                           yFract="0.31722897"
                           z3="5.53548"
                           zFract="0.2494207"/>
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                           x3="3.65336"
                           xFract="0.31958178"
                           y3="0.6045"
                           yFract="0.0673895"
                           z3="5.51344"
                           zFract="0.24840504"/>
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                           id="a12"
                           x3="4.94598"
                           xFract="0.32038193"
                           y3="2.84019"
                           yFract="0.31662364"
                           z3="5.69537"
                           zFract="0.24951925"/>
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                           x3="2.2089"
                           xFract="0.1425402"
                           y3="1.27824"
                           yFract="0.14249786"
                           z3="7.53344"
                           zFract="0.34669"/>
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                           x3="3.52508"
                           xFract="0.14601481"
                           y3="3.50678"
                           yFract="0.39093491"
                           z3="7.72248"
                           zFract="0.3480834"/>
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                           x3="4.82015"
                           xFract="0.39517425"
                           y3="1.2743"
                           yFract="0.14205863"
                           z3="7.71654"
                           zFract="0.34779488"/>
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                           xFract="0.39602189"
                           y3="3.50252"
                           yFract="0.39046001"
                           z3="7.92478"
                           zFract="0.35017303"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.06879622"
                           y3="5.10268"
                           yFract="0.56884543"
                           z3="5.68561"
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                           y3="7.32215"
                           yFract="0.81627136"
                           z3="5.87781"
                           zFract="0.25072787"/>
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                           xFract="0.31926433"
                           y3="5.10239"
                           yFract="0.5688131"
                           z3="5.84546"
                           zFract="0.24910124"/>
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                           xFract="0.32032448"
                           y3="7.32177"
                           yFract="0.816229"
                           z3="6.03325"
                           zFract="0.25053826"/>
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                           xFract="0.14622011"
                           y3="5.72822"
                           yFract="0.63858046"
                           z3="7.93969"
                           zFract="0.35092622"/>
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                           xFract="0.14636951"
                           y3="8.0106"
                           yFract="0.89301958"
                           z3="8.02985"
                           zFract="0.34757756"/>
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                           y3="5.77102"
                           yFract="0.64335179"
                           z3="8.05831"
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                           y3="7.99055"
                           yFract="0.89078442"
                           z3="8.20987"
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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"
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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"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.07991"
                           xFract="0.0720188"
                           y3="0.58292"
                           yFract="0.06498377"
                           z3="5.35534"
                           zFract="0.24841245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36398"
                           xFract="0.07057698"
                           y3="2.8441"
                           yFract="0.31705952"
                           z3="5.5320"
                           zFract="0.24926028"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65365"
                           xFract="0.31945266"
                           y3="0.60733"
                           yFract="0.06770499"
                           z3="5.5131"
                           zFract="0.24838345"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94469"
                           xFract="0.32004288"
                           y3="2.84405"
                           yFract="0.31705395"
                           z3="5.69715"
                           zFract="0.24960045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21019"
                           xFract="0.14254939"
                           y3="1.28032"
                           yFract="0.14272974"
                           z3="7.53394"
                           zFract="0.34670638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52551"
                           xFract="0.14575429"
                           y3="3.51222"
                           yFract="0.39154136"
                           z3="7.7180"
                           zFract="0.34786184"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8165"
                           xFract="0.39465316"
                           y3="1.27733"
                           yFract="0.14239641"
                           z3="7.71423"
                           zFract="0.34769143"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11176"
                           xFract="0.39606835"
                           y3="3.50654"
                           yFract="0.39090816"
                           z3="7.92498"
                           zFract="0.3501677"/>
                     <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="3.64356"
                           xFract="0.0686867"
                           y3="5.10554"
                           yFract="0.56916426"
                           z3="5.68433"
                           zFract="0.24897348"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91325"
                           xFract="0.06799891"
                           y3="7.32811"
                           yFract="0.81693578"
                           z3="5.87788"
                           zFract="0.25072364"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23391"
                           xFract="0.31907057"
                           y3="5.10574"
                           yFract="0.56918655"
                           z3="5.8442"
                           zFract="0.24903647"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51881"
                           xFract="0.32020122"
                           y3="7.32204"
                           yFract="0.8162591"
                           z3="6.03214"
                           zFract="0.2504887"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80167"
                           xFract="0.14572356"
                           y3="5.73422"
                           yFract="0.63924934"
                           z3="7.93523"
                           zFract="0.35071079"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11777"
                           xFract="0.14627173"
                           y3="8.01532"
                           yFract="0.89354577"
                           z3="8.0271"
                           zFract="0.34743511"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44639"
                           xFract="0.39919959"
                           y3="5.77338"
                           yFract="0.64361489"
                           z3="8.05921"
                           zFract="0.34885962"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70739"
                           xFract="0.39777506"
                           y3="7.99409"
                           yFract="0.89117905"
                           z3="8.21434"
                           zFract="0.34882648"/>
                     <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="6.22456"
                           xFract="0.56790239"
                           y3="0.60852"
                           yFract="0.06783765"
                           z3="5.69011"
                           zFract="0.24930902"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51316"
                           xFract="0.56863547"
                           y3="2.83842"
                           yFract="0.31642632"
                           z3="5.85842"
                           zFract="0.24980232"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82046"
                           xFract="0.81991115"
                           y3="0.58912"
                           yFract="0.06567494"
                           z3="5.83176"
                           zFract="0.24852966"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11655"
                           xFract="0.81896154"
                           y3="2.86236"
                           yFract="0.31909514"
                           z3="6.00385"
                           zFract="0.24910719"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42304"
                           xFract="0.645663"
                           y3="1.29444"
                           yFract="0.14430383"
                           z3="7.85297"
                           zFract="0.34668319"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72723"
                           xFract="0.65029425"
                           y3="3.48128"
                           yFract="0.38809218"
                           z3="8.0193"
                           zFract="0.34711006"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01149"
                           xFract="0.8969505"
                           y3="1.27506"
                           yFract="0.14214335"
                           z3="7.95516"
                           zFract="0.34406477"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27126"
                           xFract="0.89614231"
                           y3="3.48253"
                           yFract="0.38823153"
                           z3="8.18225"
                           zFract="0.34745017"/>
                     <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="8.8107"
                           xFract="0.56940255"
                           y3="5.08327"
                           yFract="0.5666816"
                           z3="5.99524"
                           zFract="0.24876011"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10966"
                           xFract="0.5694867"
                           y3="7.34289"
                           yFract="0.81858345"
                           z3="6.1940"
                           zFract="0.25060958"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40766"
                           xFract="0.8202038"
                           y3="5.08746"
                           yFract="0.56714871"
                           z3="6.1411"
                           zFract="0.24813679"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6962"
                           xFract="0.82031192"
                           y3="7.32851"
                           yFract="0.81698037"
                           z3="6.35538"
                           zFract="0.25077911"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99786"
                           xFract="0.64638878"
                           y3="5.76343"
                           yFract="0.64250566"
                           z3="8.15848"
                           zFract="0.34619448"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26689"
                           xFract="0.64582377"
                           y3="7.98264"
                           yFract="0.88990261"
                           z3="8.36542"
                           zFract="0.34858349"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55253"
                           xFract="0.89325146"
                           y3="5.76493"
                           yFract="0.64267288"
                           z3="8.33642"
                           zFract="0.34721024"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8774"
                           xFract="0.89717515"
                           y3="8.00051"
                           yFract="0.89189475"
                           z3="8.5872"
                           zFract="0.35147783"/>
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                           xFract="0.09060047"
                           y3="7.13516"
                           yFract="0.79542576"
                           z3="10.0461"
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                           xFract="0.28694086"
                           y3="0.50852"
                           yFract="0.05668968"
                           z3="9.65498"
                           zFract="0.44497071"/>
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                           xFract="0.50755522"
                           y3="4.26846"
                           yFract="0.4758468"
                           z3="10.09586"
                           zFract="0.44666034"/>
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                           xFract="0.68041099"
                           y3="8.92001"
                           yFract="0.99440037"
                           z3="10.51475"
                           zFract="0.44577173"/>
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                           xFract="0.88901318"
                           y3="4.53656"
                           yFract="0.50573452"
                           z3="10.36091"
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                           xFract="0.22735234"
                           y3="4.14089"
                           yFract="0.46162533"
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.46">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0796"
                           xFract="0.07198606"
                           y3="0.58297"
                           yFract="0.06498934"
                           z3="5.35638"
                           zFract="0.2484623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36415"
                           xFract="0.07055676"
                           y3="2.84476"
                           yFract="0.3171331"
                           z3="5.53352"
                           zFract="0.24933036"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65352"
                           xFract="0.31950839"
                           y3="0.6061"
                           yFract="0.06756787"
                           z3="5.51325"
                           zFract="0.24839295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94525"
                           xFract="0.32019031"
                           y3="2.84237"
                           yFract="0.31686666"
                           z3="5.69637"
                           zFract="0.24956486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20963"
                           xFract="0.14254523"
                           y3="1.27942"
                           yFract="0.14262941"
                           z3="7.53372"
                           zFract="0.34669913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52532"
                           xFract="0.14586753"
                           y3="3.50985"
                           yFract="0.39127716"
                           z3="7.71995"
                           zFract="0.34795829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81809"
                           xFract="0.39488016"
                           y3="1.27601"
                           yFract="0.14224926"
                           z3="7.71524"
                           zFract="0.34773667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11054"
                           xFract="0.3960476"
                           y3="3.50479"
                           yFract="0.39071307"
                           z3="7.9249"
                           zFract="0.35017037"/>
                     <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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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.64334"
                           xFract="0.0687343"
                           y3="5.1043"
                           yFract="0.56902602"
                           z3="5.68489"
                           zFract="0.24900259"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91362"
                           xFract="0.06817905"
                           y3="7.32551"
                           yFract="0.81664593"
                           z3="5.87785"
                           zFract="0.2507255"/>
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                           id="a27"
                           x3="6.23394"
                           xFract="0.31915454"
                           y3="5.10428"
                           yFract="0.56902379"
                           z3="5.84475"
                           zFract="0.24906475"/>
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                           x3="7.5193"
                           xFract="0.32025469"
                           y3="7.32193"
                           yFract="0.81624683"
                           z3="6.03263"
                           zFract="0.25051057"/>
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                           x3="4.80241"
                           xFract="0.14594003"
                           y3="5.73161"
                           yFract="0.63895838"
                           z3="7.93717"
                           zFract="0.35080448"/>
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                           x3="6.11703"
                           xFract="0.14631404"
                           y3="8.01327"
                           yFract="0.89331724"
                           z3="8.0283"
                           zFract="0.34749725"/>
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                           x3="7.44558"
                           xFract="0.39917849"
                           y3="5.77235"
                           yFract="0.64350006"
                           z3="8.05881"
                           zFract="0.34884482"/>
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                           x3="8.70615"
                           xFract="0.39774127"
                           y3="7.99254"
                           yFract="0.89100626"
                           z3="8.2124"
                           zFract="0.34874117"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <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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                           yFract="0.06781089"
                           z3="5.68994"
                           zFract="0.24930039"/>
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                           zFract="0.24980063"/>
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                           z3="5.8313"
                           zFract="0.24851116"/>
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           z3="3.80624"
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                           z3="5.53296"
                           zFract="0.24930253"/>
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                           z3="7.7160"
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                           z3="1.74864"
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                           xFract="0.24343323"
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                           zFract="0.15000404"/>
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
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                           yFract="0.99343384"
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                           yFract="0.56911075"
                           z3="5.68375"
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                           z3="5.87726"
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                           z3="1.74864"
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                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.48">
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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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                           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"
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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="1.07945"
                           xFract="0.07191547"
                           y3="0.58398"
                           yFract="0.06510194"
                           z3="5.35585"
                           zFract="0.24843606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3648"
                           xFract="0.07057573"
                           y3="2.84555"
                           yFract="0.31722117"
                           z3="5.53226"
                           zFract="0.24926775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6543"
                           xFract="0.31955991"
                           y3="0.60653"
                           yFract="0.06761581"
                           z3="5.51328"
                           zFract="0.2483914"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94623"
                           xFract="0.32020785"
                           y3="2.84376"
                           yFract="0.31702162"
                           z3="5.69444"
                           zFract="0.24946871"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21108"
                           xFract="0.14257822"
                           y3="1.28135"
                           yFract="0.14284456"
                           z3="7.53338"
                           zFract="0.34667569"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5245"
                           xFract="0.14565388"
                           y3="3.51227"
                           yFract="0.39154694"
                           z3="7.71808"
                           zFract="0.34786845"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81706"
                           xFract="0.39470396"
                           y3="1.27739"
                           yFract="0.1424031"
                           z3="7.71694"
                           zFract="0.34781749"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11066"
                           xFract="0.39585096"
                           y3="3.50854"
                           yFract="0.39113112"
                           z3="7.9255"
                           zFract="0.35019205"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64307"
                           xFract="0.06861379"
                           y3="5.1060"
                           yFract="0.56921554"
                           z3="5.68235"
                           zFract="0.24888077"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91304"
                           xFract="0.06801359"
                           y3="7.32748"
                           yFract="0.81686555"
                           z3="5.87653"
                           zFract="0.25066165"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23484"
                           xFract="0.31914492"
                           y3="5.10602"
                           yFract="0.56921777"
                           z3="5.84485"
                           zFract="0.24906396"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51952"
                           xFract="0.32026208"
                           y3="7.32218"
                           yFract="0.8162747"
                           z3="6.03465"
                           zFract="0.25060476"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80389"
                           xFract="0.14595149"
                           y3="5.73398"
                           yFract="0.63922258"
                           z3="7.93443"
                           zFract="0.35066706"/>
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                           id="a30"
                           x3="6.11892"
                           xFract="0.14648341"
                           y3="8.01351"
                           yFract="0.89334399"
                           z3="8.02697"
                           zFract="0.34742869"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44482"
                           xFract="0.39897841"
                           y3="5.77463"
                           yFract="0.64375424"
                           z3="8.05694"
                           zFract="0.34875503"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70604"
                           xFract="0.39763568"
                           y3="7.99425"
                           yFract="0.89119689"
                           z3="8.21341"
                           zFract="0.34878626"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22504"
                           xFract="0.56796045"
                           y3="0.60831"
                           yFract="0.06781424"
                           z3="5.68912"
                           zFract="0.24926131"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51401"
                           xFract="0.5685988"
                           y3="2.84056"
                           yFract="0.31666488"
                           z3="5.85816"
                           zFract="0.24978403"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81963"
                           xFract="0.81984425"
                           y3="0.58888"
                           yFract="0.06564819"
                           z3="5.83222"
                           zFract="0.24855414"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11441"
                           xFract="0.81869692"
                           y3="2.8634"
                           yFract="0.31921108"
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                     <bond atomRefs2="a48 a69" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07937"
                           xFract="0.07187942"
                           y3="0.58449"
                           yFract="0.06515879"
                           z3="5.35557"
                           zFract="0.24842223"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36513"
                           xFract="0.07058541"
                           y3="2.84595"
                           yFract="0.31726576"
                           z3="5.53163"
                           zFract="0.24923643"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65469"
                           xFract="0.31958595"
                           y3="0.60674"
                           yFract="0.06763922"
                           z3="5.5133"
                           zFract="0.24839086"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94673"
                           xFract="0.32021676"
                           y3="2.84447"
                           yFract="0.31710077"
                           z3="5.69345"
                           zFract="0.24941941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21182"
                           xFract="0.14259478"
                           y3="1.28234"
                           yFract="0.14295493"
                           z3="7.5332"
                           zFract="0.34666341"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52408"
                           xFract="0.14554498"
                           y3="3.5135"
                           yFract="0.39168406"
                           z3="7.71713"
                           zFract="0.34782281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81654"
                           xFract="0.39461483"
                           y3="1.27809"
                           yFract="0.14248114"
                           z3="7.7178"
                           zFract="0.34785837"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11073"
                           xFract="0.39575166"
                           y3="3.51045"
                           yFract="0.39134404"
                           z3="7.92581"
                           zFract="0.35020327"/>
                     <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="3.64293"
                           xFract="0.06855195"
                           y3="5.10687"
                           yFract="0.56931253"
                           z3="5.68106"
                           zFract="0.2488189"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91275"
                           xFract="0.06793058"
                           y3="7.32847"
                           yFract="0.81697591"
                           z3="5.87586"
                           zFract="0.25062924"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2353"
                           xFract="0.31914052"
                           y3="5.1069"
                           yFract="0.56931587"
                           z3="5.8449"
                           zFract="0.24906352"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51964"
                           xFract="0.32026646"
                           y3="7.32231"
                           yFract="0.8162892"
                           z3="6.03568"
                           zFract="0.25065276"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80464"
                           xFract="0.14595735"
                           y3="5.73518"
                           yFract="0.63935636"
                           z3="7.93304"
                           zFract="0.35059736"/>
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                           id="a30"
                           x3="6.11989"
                           xFract="0.14656995"
                           y3="8.01364"
                           yFract="0.89335848"
                           z3="8.02629"
                           zFract="0.34739361"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44444"
                           xFract="0.39887671"
                           y3="5.7758"
                           yFract="0.64388467"
                           z3="8.05599"
                           zFract="0.34870939"/>
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                           id="a32"
                           x3="8.70599"
                           xFract="0.39758309"
                           y3="7.99511"
                           yFract="0.89129276"
                           z3="8.21393"
                           zFract="0.34880948"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <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="6.22511"
                           xFract="0.5679661"
                           y3="0.60833"
                           yFract="0.06781647"
                           z3="5.68871"
                           zFract="0.24924174"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51438"
                           xFract="0.56860403"
                           y3="2.84111"
                           yFract="0.3167262"
                           z3="5.85802"
                           zFract="0.24977544"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8194"
                           xFract="0.81979258"
                           y3="0.58941"
                           yFract="0.06570727"
                           z3="5.83269"
                           zFract="0.24857608"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11428"
                           xFract="0.81864659"
                           y3="2.86408"
                           yFract="0.31928689"
                           z3="6.00385"
                           zFract="0.24911086"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42335"
                           xFract="0.64575016"
                           y3="1.29341"
                           yFract="0.14418901"
                           z3="7.85505"
                           zFract="0.34678209"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72707"
                           xFract="0.65022714"
                           y3="3.48221"
                           yFract="0.38819586"
                           z3="8.01682"
                           zFract="0.34699204"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0090"
                           xFract="0.8966726"
                           y3="1.27573"
                           yFract="0.14221805"
                           z3="7.95396"
                           zFract="0.34401426"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27242"
                           xFract="0.89619002"
                           y3="3.48369"
                           yFract="0.38836085"
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <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="1.07905"
                           xFract="0.07163913"
                           y3="0.58826"
                           yFract="0.06557907"
                           z3="5.35746"
                           zFract="0.24850597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36666"
                           xFract="0.07055117"
                           y3="2.84923"
                           yFract="0.31763141"
                           z3="5.53272"
                           zFract="0.24927793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31971668"
                           y3="0.60597"
                           yFract="0.06755338"
                           z3="5.51447"
                           zFract="0.24844469"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95046"
                           xFract="0.32067449"
                           y3="2.84272"
                           yFract="0.31690568"
                           z3="5.69179"
                           zFract="0.2493333"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20942"
                           xFract="0.14219008"
                           y3="1.28545"
                           yFract="0.14330163"
                           z3="7.52994"
                           zFract="0.34651144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52452"
                           xFract="0.14555364"
                           y3="3.51411"
                           yFract="0.39175206"
                           z3="7.71603"
                           zFract="0.34776866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82004"
                           xFract="0.39479045"
                           y3="1.28102"
                           yFract="0.14280777"
                           z3="7.72213"
                           zFract="0.34804754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10955"
                           xFract="0.39561094"
                           y3="3.51093"
                           yFract="0.39139755"
                           z3="7.92465"
                           zFract="0.35015118"/>
                     <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="3.64205"
                           xFract="0.06836359"
                           y3="5.10873"
                           yFract="0.56951988"
                           z3="5.6792"
                           zFract="0.24873063"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91376"
                           xFract="0.06814816"
                           y3="7.32631"
                           yFract="0.81673512"
                           z3="5.87344"
                           zFract="0.25051583"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23662"
                           xFract="0.31925479"
                           y3="5.10714"
                           yFract="0.56934263"
                           z3="5.84431"
                           zFract="0.24903149"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52181"
                           xFract="0.32034017"
                           y3="7.32476"
                           yFract="0.81656232"
                           z3="6.03587"
                           zFract="0.25065137"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80733"
                           xFract="0.14621738"
                           y3="5.73518"
                           yFract="0.63935636"
                           z3="7.92795"
                           zFract="0.3503496"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12114"
                           xFract="0.14668079"
                           y3="8.01382"
                           yFract="0.89337855"
                           z3="8.02539"
                           zFract="0.34734727"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44449"
                           xFract="0.39885322"
                           y3="5.77631"
                           yFract="0.64394152"
                           z3="8.05447"
                           zFract="0.34863672"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70513"
                           xFract="0.39747442"
                           y3="7.99557"
                           yFract="0.89134404"
                           z3="8.21234"
                           zFract="0.34873623"/>
                     <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="6.2252"
                           xFract="0.56787651"
                           y3="0.6101"
                           yFract="0.06801379"
                           z3="5.68976"
                           zFract="0.24928803"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51385"
                           xFract="0.56835955"
                           y3="2.84459"
                           yFract="0.31711415"
                           z3="5.85901"
                           zFract="0.24981784"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81722"
                           xFract="0.81954854"
                           y3="0.59001"
                           yFract="0.06577416"
                           z3="5.83254"
                           zFract="0.2485743"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11076"
                           xFract="0.81826358"
                           y3="2.86485"
                           yFract="0.31937273"
                           z3="6.0028"
                           zFract="0.24907023"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42112"
                           xFract="0.64538355"
                           y3="1.29613"
                           yFract="0.14449223"
                           z3="7.85456"
                           zFract="0.34676088"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72522"
                           xFract="0.64998334"
                           y3="3.48338"
                           yFract="0.38832629"
                           z3="8.01469"
                           zFract="0.346895"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00949"
                           xFract="0.89660335"
                           y3="1.27783"
                           yFract="0.14245215"
                           z3="7.95208"
                           zFract="0.34392069"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27579"
                           xFract="0.89642305"
                           y3="3.48536"
                           yFract="0.38854702"
                           z3="8.17847"
                           zFract="0.34725415"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <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="1.07896"
                           xFract="0.07157823"
                           y3="0.5892"
                           yFract="0.06568386"
                           z3="5.35793"
                           zFract="0.24852682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07054333"
                           y3="2.85005"
                           yFract="0.31772283"
                           z3="5.5330"
                           zFract="0.24928863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65583"
                           xFract="0.31975001"
                           y3="0.60577"
                           yFract="0.06753108"
                           z3="5.51476"
                           zFract="0.24845803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9514"
                           xFract="0.32078979"
                           y3="2.84228"
                           yFract="0.31685663"
                           z3="5.69137"
                           zFract="0.24931152"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20882"
                           xFract="0.14208821"
                           y3="1.28624"
                           yFract="0.1433897"
                           z3="7.52912"
                           zFract="0.34647318"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52463"
                           xFract="0.14555594"
                           y3="3.51426"
                           yFract="0.39176878"
                           z3="7.71575"
                           zFract="0.34775489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82093"
                           xFract="0.39483538"
                           y3="1.28176"
                           yFract="0.14289027"
                           z3="7.72321"
                           zFract="0.34809466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10925"
                           xFract="0.39557528"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="7.92436"
                           zFract="0.35013817"/>
                     <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="3.64183"
                           xFract="0.06831623"
                           y3="5.1092"
                           yFract="0.56957227"
                           z3="5.67873"
                           zFract="0.24870832"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91402"
                           xFract="0.06820328"
                           y3="7.32577"
                           yFract="0.81667492"
                           z3="5.87283"
                           zFract="0.25048722"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23695"
                           xFract="0.31928335"
                           y3="5.1072"
                           yFract="0.56934932"
                           z3="5.84416"
                           zFract="0.24902337"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52235"
                           xFract="0.32035794"
                           y3="7.32538"
                           yFract="0.81663144"
                           z3="6.03591"
                           zFract="0.25065066"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8080"
                           xFract="0.1462827"
                           y3="5.73517"
                           yFract="0.63935525"
                           z3="7.92667"
                           zFract="0.35028734"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12145"
                           xFract="0.14670798"
                           y3="8.01387"
                           yFract="0.89338412"
                           z3="8.02516"
                           zFract="0.34733544"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4445"
                           xFract="0.39884697"
                           y3="5.77644"
                           yFract="0.64395601"
                           z3="8.05409"
                           zFract="0.34861856"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70491"
                           xFract="0.39744704"
                           y3="7.99568"
                           yFract="0.89135631"
                           z3="8.21194"
                           zFract="0.34871782"/>
                     <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="6.22523"
                           xFract="0.56785498"
                           y3="0.61054"
                           yFract="0.06806284"
                           z3="5.69003"
                           zFract="0.24929994"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51372"
                           xFract="0.56829867"
                           y3="2.84546"
                           yFract="0.31721113"
                           z3="5.85926"
                           zFract="0.24982855"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81667"
                           xFract="0.81948704"
                           y3="0.59016"
                           yFract="0.06579088"
                           z3="5.8325"
                           zFract="0.24857375"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10987"
                           xFract="0.81816644"
                           y3="2.86505"
                           yFract="0.31939502"
                           z3="6.00253"
                           zFract="0.24905973"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42056"
                           xFract="0.6452911"
                           y3="1.29682"
                           yFract="0.14456915"
                           z3="7.85444"
                           zFract="0.34675568"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72476"
                           xFract="0.64992222"
                           y3="3.48368"
                           yFract="0.38835973"
                           z3="8.01415"
                           zFract="0.34687036"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00962"
                           xFract="0.89658704"
                           y3="1.27835"
                           yFract="0.14251012"
                           z3="7.95161"
                           zFract="0.34389729"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27664"
                           xFract="0.89648189"
                           y3="3.48578"
                           yFract="0.38859384"
                           z3="8.17823"
                           zFract="0.34723968"/>
                     <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"
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <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="1.07869"
                           xFract="0.07146828"
                           y3="0.59071"
                           yFract="0.0658522"
                           z3="5.35715"
                           zFract="0.2484883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36797"
                           xFract="0.07052453"
                           y3="2.85199"
                           yFract="0.3179391"
                           z3="5.53262"
                           zFract="0.24926482"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65666"
                           xFract="0.31977971"
                           y3="0.60668"
                           yFract="0.06763253"
                           z3="5.51594"
                           zFract="0.24850975"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95205"
                           xFract="0.32089039"
                           y3="2.8416"
                           yFract="0.31678082"
                           z3="5.69148"
                           zFract="0.24931597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20861"
                           xFract="0.14200405"
                           y3="1.28739"
                           yFract="0.1435179"
                           z3="7.52818"
                           zFract="0.34642755"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52605"
                           xFract="0.14567932"
                           y3="3.51451"
                           yFract="0.39179665"
                           z3="7.71526"
                           zFract="0.34772727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8211"
                           xFract="0.3947974"
                           y3="1.28274"
                           yFract="0.14299952"
                           z3="7.72687"
                           zFract="0.3482651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10771"
                           xFract="0.39541031"
                           y3="3.51134"
                           yFract="0.39144326"
                           z3="7.92389"
                           zFract="0.35011997"/>
                     <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="3.64156"
                           xFract="0.06829124"
                           y3="5.10918"
                           yFract="0.56957004"
                           z3="5.67805"
                           zFract="0.24867707"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91546"
                           xFract="0.06835358"
                           y3="7.32557"
                           yFract="0.81665262"
                           z3="5.87176"
                           zFract="0.25043295"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23835"
                           xFract="0.3194148"
                           y3="5.10727"
                           yFract="0.56935712"
                           z3="5.8429"
                           zFract="0.2489598"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52258"
                           xFract="0.32028854"
                           y3="7.32703"
                           yFract="0.81681538"
                           z3="6.03446"
                           zFract="0.25057887"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80894"
                           xFract="0.14631581"
                           y3="5.73621"
                           yFract="0.63947118"
                           z3="7.92454"
                           zFract="0.35018246"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11997"
                           xFract="0.14658157"
                           y3="8.01357"
                           yFract="0.89335068"
                           z3="8.02603"
                           zFract="0.34738123"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44475"
                           xFract="0.39886447"
                           y3="5.77656"
                           yFract="0.64396939"
                           z3="8.05298"
                           zFract="0.3485653"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7042"
                           xFract="0.39728345"
                           y3="7.99739"
                           yFract="0.89154694"
                           z3="8.21207"
                           zFract="0.34872314"/>
                     <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="6.22505"
                           xFract="0.56776872"
                           y3="0.61178"
                           yFract="0.06820107"
                           z3="5.69018"
                           zFract="0.24930546"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51367"
                           xFract="0.56817222"
                           y3="2.84765"
                           yFract="0.31745527"
                           z3="5.85874"
                           zFract="0.24980052"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81597"
                           xFract="0.81941938"
                           y3="0.59016"
                           yFract="0.06579088"
                           z3="5.83226"
                           zFract="0.24856445"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81798681"
                           y3="2.8659"
                           yFract="0.31948978"
                           z3="6.00182"
                           zFract="0.24902879"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41997"
                           xFract="0.64513412"
                           y3="1.29862"
                           yFract="0.14476982"
                           z3="7.85435"
                           zFract="0.34675013"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72488"
                           xFract="0.6498855"
                           y3="3.48455"
                           yFract="0.38845672"
                           z3="8.01324"
                           zFract="0.34682566"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00914"
                           xFract="0.89645623"
                           y3="1.27987"
                           yFract="0.14267957"
                           z3="7.95115"
                           zFract="0.34387445"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27805"
                           xFract="0.89646381"
                           y3="3.48856"
                           yFract="0.38890375"
                           z3="8.17916"
                           zFract="0.34727482"/>
                     <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="8.81792"
                           xFract="0.56962235"
                           y3="5.09188"
                           yFract="0.56764145"
                           z3="5.99447"
                           zFract="0.24868859"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11013"
                           xFract="0.56943717"
                           y3="7.3446"
                           yFract="0.81877408"
                           z3="6.19497"
                           zFract="0.25065111"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40444"
                           xFract="0.8197737"
                           y3="5.0896"
                           yFract="0.56738727"
                           z3="6.1410"
                           zFract="0.24813779"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69495"
                           xFract="0.81981236"
                           y3="7.33533"
                           yFract="0.81774066"
                           z3="6.35396"
                           zFract="0.25070437"/>
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                  <formula concise="HBr5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           y3="0.60758"
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                           zFract="0.24856058"/>
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                           yFract="0.31670502"
                           z3="5.69158"
                           zFract="0.24931994"/>
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                           yFract="0.1436461"
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                           yFract="0.14310654"
                           z3="7.73048"
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                           yFract="0.39147559"
                           z3="7.92342"
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                           yFract="0.66843362"
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                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <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="1.07838"
                           xFract="0.07137723"
                           y3="0.59181"
                           yFract="0.06597482"
                           z3="5.35523"
                           zFract="0.24839683"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36805"
                           xFract="0.07045175"
                           y3="2.85344"
                           yFract="0.31810074"
                           z3="5.53175"
                           zFract="0.24922115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65765"
                           xFract="0.31974436"
                           y3="0.60904"
                           yFract="0.06789562"
                           z3="5.51742"
                           zFract="0.24857274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95146"
                           xFract="0.32082724"
                           y3="2.84171"
                           yFract="0.31679308"
                           z3="5.69251"
                           zFract="0.24936605"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20813"
                           xFract="0.14186381"
                           y3="1.28908"
                           yFract="0.1437063"
                           z3="7.52665"
                           zFract="0.34635397"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52771"
                           xFract="0.14580036"
                           y3="3.51522"
                           yFract="0.3918758"
                           z3="7.71416"
                           zFract="0.34766943"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81957"
                           xFract="0.39463728"
                           y3="1.28296"
                           yFract="0.14302404"
                           z3="7.73147"
                           zFract="0.34848603"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1059"
                           xFract="0.39516871"
                           y3="3.51254"
                           yFract="0.39157704"
                           z3="7.92373"
                           zFract="0.35011565"/>
                     <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="3.64174"
                           xFract="0.06832641"
                           y3="5.10886"
                           yFract="0.56953437"
                           z3="5.6776"
                           zFract="0.24865587"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91728"
                           xFract="0.06847232"
                           y3="7.3266"
                           yFract="0.81676744"
                           z3="5.8707"
                           zFract="0.250376"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23973"
                           xFract="0.31953098"
                           y3="5.10758"
                           yFract="0.56939168"
                           z3="5.84113"
                           zFract="0.24887185"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52169"
                           xFract="0.32007257"
                           y3="7.32937"
                           yFract="0.81707624"
                           z3="6.03323"
                           zFract="0.25051954"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80898"
                           xFract="0.14620139"
                           y3="5.73834"
                           yFract="0.63970864"
                           z3="7.92257"
                           zFract="0.3500859"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11734"
                           xFract="0.14632401"
                           y3="8.01363"
                           yFract="0.89335737"
                           z3="8.02721"
                           zFract="0.34744436"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44521"
                           xFract="0.3988373"
                           y3="5.77785"
                           yFract="0.6441132"
                           z3="8.05037"
                           zFract="0.34843876"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7027"
                           xFract="0.39702462"
                           y3="7.99944"
                           yFract="0.89177547"
                           z3="8.21225"
                           zFract="0.34873253"/>
                     <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="6.22487"
                           xFract="0.56765525"
                           y3="0.61351"
                           yFract="0.06839393"
                           z3="5.6902"
                           zFract="0.24930403"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51411"
                           xFract="0.56810425"
                           y3="2.84964"
                           yFract="0.31767712"
                           z3="5.85732"
                           zFract="0.24972897"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81586"
                           xFract="0.81940208"
                           y3="0.59028"
                           yFract="0.06580426"
                           z3="5.83225"
                           zFract="0.2485641"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10832"
                           xFract="0.81788722"
                           y3="2.86738"
                           yFract="0.31965477"
                           z3="6.00162"
                           zFract="0.24901741"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42033"
                           xFract="0.64506896"
                           y3="1.30042"
                           yFract="0.14497048"
                           z3="7.85432"
                           zFract="0.34674467"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72638"
                           xFract="0.64993887"
                           y3="3.4862"
                           yFract="0.38864066"
                           z3="8.01199"
                           zFract="0.34675963"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00817"
                           xFract="0.89623308"
                           y3="1.2822"
                           yFract="0.14293932"
                           z3="7.95106"
                           zFract="0.34386911"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27865"
                           xFract="0.89631468"
                           y3="3.49229"
                           yFract="0.38931957"
                           z3="8.18046"
                           zFract="0.34732815"/>
                     <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="8.81852"
                           xFract="0.5694821"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.99297"
                           zFract="0.24861017"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11187"
                           xFract="0.56949597"
                           y3="7.34657"
                           yFract="0.81899369"
                           z3="6.19517"
                           zFract="0.25065222"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40432"
                           xFract="0.819756"
                           y3="5.08971"
                           yFract="0.56739953"
                           z3="6.13999"
                           zFract="0.24809033"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6951"
                           xFract="0.81977966"
                           y3="7.33618"
                           yFract="0.81783542"
                           z3="6.35336"
                           zFract="0.25067423"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99865"
                           xFract="0.64640406"
                           y3="5.76453"
                           yFract="0.64262829"
                           z3="8.16193"
                           zFract="0.34635303"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2641"
                           xFract="0.64495822"
                           y3="7.99337"
                           yFract="0.89109879"
                           z3="8.36464"
                           zFract="0.34853685"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55447"
                           xFract="0.89301084"
                           y3="5.77264"
                           yFract="0.64353239"
                           z3="8.33132"
                           zFract="0.34695131"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87671"
                           xFract="0.89670141"
                           y3="8.00784"
                           yFract="0.8927119"
                           z3="8.58314"
                           zFract="0.35127615"/>
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                  <formula concise="HBr5Cu64">
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                     <scalar units="unit:dalton">4466.463999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           z3="5.51781"
                           zFract="0.24858759"/>
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                           yFract="0.31690011"
                           z3="5.69363"
                           zFract="0.24942161"/>
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                           yFract="0.39193823"
                           z3="7.71341"
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                           z3="7.73266"
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                           y3="3.51364"
                           yFract="0.39169966"
                           z3="7.9241"
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                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <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="1.07827"
                           xFract="0.07144379"
                           y3="0.59042"
                           yFract="0.06581987"
                           z3="5.35106"
                           zFract="0.24820286"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36499"
                           xFract="0.07025202"
                           y3="2.85171"
                           yFract="0.31790788"
                           z3="5.52997"
                           zFract="0.24914894"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65826"
                           xFract="0.31950845"
                           y3="0.61435"
                           yFract="0.06848758"
                           z3="5.51859"
                           zFract="0.24861727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94694"
                           xFract="0.32022984"
                           y3="2.8446"
                           yFract="0.31711526"
                           z3="5.69587"
                           zFract="0.24953269"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20713"
                           xFract="0.14165663"
                           y3="1.29107"
                           yFract="0.14392814"
                           z3="7.52446"
                           zFract="0.34625028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52862"
                           xFract="0.14579503"
                           y3="3.5169"
                           yFract="0.39206309"
                           z3="7.71191"
                           zFract="0.34755791"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81338"
                           xFract="0.39418997"
                           y3="1.28024"
                           yFract="0.14272082"
                           z3="7.73506"
                           zFract="0.3486777"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10481"
                           xFract="0.39488065"
                           y3="3.51583"
                           yFract="0.39194381"
                           z3="7.92484"
                           zFract="0.35016563"/>
                     <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="3.64339"
                           xFract="0.06854644"
                           y3="5.10777"
                           yFract="0.56941286"
                           z3="5.67836"
                           zFract="0.24868876"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91869"
                           xFract="0.06836039"
                           y3="7.33107"
                           yFract="0.81726576"
                           z3="5.87067"
                           zFract="0.25036305"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23968"
                           xFract="0.31947728"
                           y3="5.10846"
                           yFract="0.56948978"
                           z3="5.83923"
                           zFract="0.24878094"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51764"
                           xFract="0.3195367"
                           y3="7.33197"
                           yFract="0.81736609"
                           z3="6.03399"
                           zFract="0.25056272"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80574"
                           xFract="0.14566497"
                           y3="5.74236"
                           yFract="0.64015679"
                           z3="7.92309"
                           zFract="0.35011305"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11304"
                           xFract="0.14583894"
                           y3="8.01488"
                           yFract="0.89349672"
                           z3="8.02839"
                           zFract="0.34751032"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44599"
                           xFract="0.39867447"
                           y3="5.78214"
                           yFract="0.64459145"
                           z3="8.04491"
                           zFract="0.34817191"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69983"
                           xFract="0.39667333"
                           y3="8.00077"
                           yFract="0.89192374"
                           z3="8.21243"
                           zFract="0.34874708"/>
                     <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="6.22484"
                           xFract="0.56754851"
                           y3="0.61538"
                           yFract="0.0686024"
                           z3="5.6897"
                           zFract="0.24927742"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51588"
                           xFract="0.56831199"
                           y3="2.84898"
                           yFract="0.31760354"
                           z3="5.85401"
                           zFract="0.2495689"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81803"
                           xFract="0.81958407"
                           y3="0.59078"
                           yFract="0.06586"
                           z3="5.83311"
                           zFract="0.24859755"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11264"
                           xFract="0.81817265"
                           y3="2.86976"
                           yFract="0.31992009"
                           z3="6.00343"
                           zFract="0.24908631"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42376"
                           xFract="0.64539608"
                           y3="1.3005"
                           yFract="0.1449794"
                           z3="7.85452"
                           zFract="0.34674407"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73144"
                           xFract="0.65026585"
                           y3="3.48912"
                           yFract="0.38896618"
                           z3="8.01071"
                           zFract="0.34667981"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00633"
                           xFract="0.89588529"
                           y3="1.28526"
                           yFract="0.14328045"
                           z3="7.95239"
                           zFract="0.34393202"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27574"
                           xFract="0.89583625"
                           y3="3.49584"
                           yFract="0.38971533"
                           z3="8.18185"
                           zFract="0.34739616"/>
                     <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="8.81708"
                           xFract="0.56925239"
                           y3="5.09708"
                           yFract="0.56822114"
                           z3="5.99222"
                           zFract="0.24857624"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11301"
                           xFract="0.56942014"
                           y3="7.34992"
                           yFract="0.81936715"
                           z3="6.19468"
                           zFract="0.25062024"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40574"
                           xFract="0.81989659"
                           y3="5.08965"
                           yFract="0.56739285"
                           z3="6.1392"
                           zFract="0.24804909"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69779"
                           xFract="0.820083"
                           y3="7.3354"
                           yFract="0.81774847"
                           z3="6.35134"
                           zFract="0.25057253"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.0001"
                           xFract="0.64639762"
                           y3="5.76717"
                           yFract="0.6429226"
                           z3="8.16457"
                           zFract="0.34646891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26454"
                           xFract="0.64502797"
                           y3="7.99288"
                           yFract="0.89104416"
                           z3="8.36719"
                           zFract="0.34865663"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55532"
                           xFract="0.89313077"
                           y3="5.77196"
                           yFract="0.64345659"
                           z3="8.3326"
                           zFract="0.34701034"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87633"
                           xFract="0.89656139"
                           y3="8.0097"
                           yFract="0.89291925"
                           z3="8.57952"
                           zFract="0.35110346"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.97308"
                           xFract="0.08243631"
                           y3="7.17227"
                           yFract="0.79956278"
                           z3="10.03914"
                           zFract="0.44701298"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.19772"
                           xFract="0.28090519"
                           y3="0.50784"
                           yFract="0.05661387"
                           z3="9.65205"
                           zFract="0.445015"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.68289"
                           xFract="0.50456332"
                           y3="4.28768"
                           yFract="0.47798944"
                           z3="10.08247"
                           zFract="0.44605436"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.08553"
                           xFract="0.67040845"
                           y3="8.96495"
                           yFract="0.99941027"
                           z3="10.5142"
                           zFract="0.44589483"/>
                     <atom elementType="Br"
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                           x3="11.75881"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <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="1.07828"
                           xFract="0.07142254"
                           y3="0.59082"
                           yFract="0.06586446"
                           z3="5.35337"
                           zFract="0.24831108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36413"
                           xFract="0.07017333"
                           y3="2.85163"
                           yFract="0.31789896"
                           z3="5.53096"
                           zFract="0.24919824"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65773"
                           xFract="0.31954829"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.51752"
                           zFract="0.24857109"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94885"
                           xFract="0.32043446"
                           y3="2.84424"
                           yFract="0.31707513"
                           z3="5.69558"
                           zFract="0.2495141"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20562"
                           xFract="0.14149457"
                           y3="1.29136"
                           yFract="0.14396047"
                           z3="7.52441"
                           zFract="0.34625179"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52712"
                           xFract="0.14565725"
                           y3="3.51677"
                           yFract="0.3920486"
                           z3="7.71214"
                           zFract="0.3475733"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81459"
                           xFract="0.39429194"
                           y3="1.28051"
                           yFract="0.14275092"
                           z3="7.73351"
                           zFract="0.34860068"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10617"
                           xFract="0.39503155"
                           y3="3.51548"
                           yFract="0.39190479"
                           z3="7.92516"
                           zFract="0.35017738"/>
                     <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="3.64331"
                           xFract="0.06846762"
                           y3="5.10905"
                           yFract="0.56955555"
                           z3="5.67836"
                           zFract="0.24868686"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9175"
                           xFract="0.06832421"
                           y3="7.32965"
                           yFract="0.81710746"
                           z3="5.87072"
                           zFract="0.25037121"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23834"
                           xFract="0.31935163"
                           y3="5.10839"
                           yFract="0.56948198"
                           z3="5.84043"
                           zFract="0.2488415"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5191"
                           xFract="0.31969171"
                           y3="7.33172"
                           yFract="0.81733822"
                           z3="6.03428"
                           zFract="0.2505726"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80597"
                           xFract="0.1457344"
                           y3="5.74151"
                           yFract="0.64006203"
                           z3="7.92471"
                           zFract="0.35019019"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1140"
                           xFract="0.14585289"
                           y3="8.0163"
                           yFract="0.89365502"
                           z3="8.02813"
                           zFract="0.34749292"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44534"
                           xFract="0.39862885"
                           y3="5.78183"
                           yFract="0.64455689"
                           z3="8.04522"
                           zFract="0.34818892"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70014"
                           xFract="0.39677105"
                           y3="7.99955"
                           yFract="0.89178773"
                           z3="8.21161"
                           zFract="0.34870956"/>
                     <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="6.22515"
                           xFract="0.56758403"
                           y3="0.61528"
                           yFract="0.06859125"
                           z3="5.69111"
                           zFract="0.24934318"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51528"
                           xFract="0.56829009"
                           y3="2.84833"
                           yFract="0.31753108"
                           z3="5.85591"
                           zFract="0.2496613"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81782"
                           xFract="0.81951657"
                           y3="0.59163"
                           yFract="0.06595476"
                           z3="5.83273"
                           zFract="0.24857882"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11295"
                           xFract="0.8182276"
                           y3="2.86931"
                           yFract="0.31986993"
                           z3="6.00294"
                           zFract="0.24906306"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4228"
                           xFract="0.6452483"
                           y3="1.30149"
                           yFract="0.14508976"
                           z3="7.85341"
                           zFract="0.34669285"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7287"
                           xFract="0.64996322"
                           y3="3.4898"
                           yFract="0.38904199"
                           z3="8.01161"
                           zFract="0.34672901"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00772"
                           xFract="0.89605964"
                           y3="1.28454"
                           yFract="0.14320018"
                           z3="7.95232"
                           zFract="0.34392591"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27662"
                           xFract="0.89603126"
                           y3="3.49386"
                           yFract="0.3894946"
                           z3="8.18168"
                           zFract="0.34738891"/>
                     <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="8.81781"
                           xFract="0.56938015"
                           y3="5.09605"
                           yFract="0.56810632"
                           z3="5.99299"
                           zFract="0.24861216"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11142"
                           xFract="0.5693142"
                           y3="7.34906"
                           yFract="0.81927128"
                           z3="6.19566"
                           zFract="0.25067247"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40582"
                           xFract="0.81982714"
                           y3="5.09104"
                           yFract="0.5675478"
                           z3="6.14031"
                           zFract="0.24809887"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6975"
                           xFract="0.82007107"
                           y3="7.33511"
                           yFract="0.81771614"
                           z3="6.35223"
                           zFract="0.25061581"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99963"
                           xFract="0.64630887"
                           y3="5.76795"
                           yFract="0.64300955"
                           z3="8.16317"
                           zFract="0.34640296"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26501"
                           xFract="0.64508672"
                           y3="7.99264"
                           yFract="0.89101741"
                           z3="8.36544"
                           zFract="0.34857316"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55603"
                           xFract="0.89315831"
                           y3="5.7727"
                           yFract="0.64353908"
                           z3="8.33136"
                           zFract="0.34694859"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8751"
                           xFract="0.89644027"
                           y3="8.00974"
                           yFract="0.89292371"
                           z3="8.57923"
                           zFract="0.35109326"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.97478"
                           xFract="0.08272948"
                           y3="7.16995"
                           yFract="0.79930414"
                           z3="10.04015"
                           zFract="0.44705957"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.19918"
                           xFract="0.28095469"
                           y3="0.50949"
                           yFract="0.05679781"
                           z3="9.65253"
                           zFract="0.44503066"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.68199"
                           xFract="0.50456018"
                           y3="4.28617"
                           yFract="0.47782111"
                           z3="10.08307"
                           zFract="0.44608777"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.08656"
                           xFract="0.67048247"
                           y3="8.96541"
                           yFract="0.99946155"
                           z3="10.51375"
                           zFract="0.44586987"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="11.75607"
                           xFract="0.88152941"
                           y3="4.5896"
                           yFract="0.5116474"
                           z3="10.36057"
                           zFract="0.44690921"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.72354"
                           xFract="0.22575983"
                           y3="4.15693"
                           yFract="0.46341346"
                           z3="8.71348"
                           zFract="0.39026465"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                     <scalar units="unit:dalton">4466.463999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
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                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.07142365"
                           y3="0.5908"
                           yFract="0.06586223"
                           z3="5.3535"
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                           xFract="0.07014258"
                           y3="2.85147"
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                           z3="5.53102"
                           zFract="0.24920252"/>
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                           xFract="0.31953846"
                           y3="0.6128"
                           yFract="0.06831478"
                           z3="5.5174"
                           zFract="0.24856543"/>
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                           xFract="0.32042847"
                           y3="2.8444"
                           yFract="0.31709297"
                           z3="5.69578"
                           zFract="0.24952318"/>
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                           y3="1.29158"
                           yFract="0.143985"
                           z3="7.52423"
                           zFract="0.34624406"/>
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                           y3="3.51687"
                           yFract="0.39205974"
                           z3="7.71201"
                           zFract="0.34756764"/>
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                           y3="1.28035"
                           yFract="0.14273308"
                           z3="7.73349"
                           zFract="0.34860072"/>
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                           y3="3.51567"
                           yFract="0.39192597"
                           z3="7.92531"
                           zFract="0.35018359"/>
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                           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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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.56957562"
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                           zFract="0.24868954"/>
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                           yFract="0.81711526"
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                           y3="5.10845"
                           yFract="0.56948866"
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                           yFract="0.81735606"
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                           yFract="0.64007875"
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <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="1.07826"
                           xFract="0.07142505"
                           y3="0.59074"
                           yFract="0.06585554"
                           z3="5.35377"
                           zFract="0.24833013"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36289"
                           xFract="0.07007901"
                           y3="2.85117"
                           yFract="0.31784768"
                           z3="5.53113"
                           zFract="0.2492106"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65756"
                           xFract="0.31951631"
                           y3="0.61299"
                           yFract="0.06833596"
                           z3="5.51716"
                           zFract="0.24855414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94893"
                           xFract="0.32041553"
                           y3="2.84472"
                           yFract="0.31712864"
                           z3="5.6962"
                           zFract="0.2495423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20446"
                           xFract="0.14134634"
                           y3="1.29201"
                           yFract="0.14403294"
                           z3="7.52386"
                           zFract="0.34622812"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52644"
                           xFract="0.14557375"
                           y3="3.51709"
                           yFract="0.39208427"
                           z3="7.71174"
                           zFract="0.34755587"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81384"
                           xFract="0.39424666"
                           y3="1.28002"
                           yFract="0.14269629"
                           z3="7.73343"
                           zFract="0.34859989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10673"
                           xFract="0.39505347"
                           y3="3.51606"
                           yFract="0.39196945"
                           z3="7.92562"
                           zFract="0.35019649"/>
                     <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="3.64365"
                           xFract="0.06847161"
                           y3="5.10957"
                           yFract="0.56961352"
                           z3="5.67855"
                           zFract="0.24869397"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91712"
                           xFract="0.06827582"
                           y3="7.32986"
                           yFract="0.81713087"
                           z3="5.87074"
                           zFract="0.2503729"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23751"
                           xFract="0.31926196"
                           y3="5.10856"
                           yFract="0.56950093"
                           z3="5.84071"
                           zFract="0.24885682"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51901"
                           xFract="0.31965636"
                           y3="7.3322"
                           yFract="0.81739173"
                           z3="6.03464"
                           zFract="0.25058903"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80534"
                           xFract="0.14564851"
                           y3="5.74196"
                           yFract="0.64011219"
                           z3="7.92581"
                           zFract="0.35024312"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11356"
                           xFract="0.14574594"
                           y3="8.01746"
                           yFract="0.89378434"
                           z3="8.02826"
                           zFract="0.34749838"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44514"
                           xFract="0.39856287"
                           y3="5.78267"
                           yFract="0.64465053"
                           z3="8.04409"
                           zFract="0.34813481"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69964"
                           xFract="0.39674548"
                           y3="7.99914"
                           yFract="0.89174203"
                           z3="8.21116"
                           zFract="0.34869047"/>
                     <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="6.22533"
                           xFract="0.56757922"
                           y3="0.61568"
                           yFract="0.06863584"
                           z3="5.69185"
                           zFract="0.24937688"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51534"
                           xFract="0.56832699"
                           y3="2.84777"
                           yFract="0.31746865"
                           z3="5.85627"
                           zFract="0.24967904"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81821"
                           xFract="0.81951929"
                           y3="0.59226"
                           yFract="0.06602499"
                           z3="5.83271"
                           zFract="0.2485757"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11417"
                           xFract="0.81832887"
                           y3="2.86961"
                           yFract="0.31990337"
                           z3="6.00308"
                           zFract="0.24906564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42304"
                           xFract="0.64523707"
                           y3="1.30211"
                           yFract="0.14515888"
                           z3="7.85279"
                           zFract="0.34666189"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72825"
                           xFract="0.64985864"
                           y3="3.4909"
                           yFract="0.38916462"
                           z3="8.01185"
                           zFract="0.34673979"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00812"
                           xFract="0.8960822"
                           y3="1.28483"
                           yFract="0.14323251"
                           z3="7.9526"
                           zFract="0.34393747"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89603468"
                           y3="3.49352"
                           yFract="0.38945669"
                           z3="8.1819"
                           zFract="0.34740031"/>
                     <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="8.81791"
                           xFract="0.56940259"
                           y3="5.09582"
                           yFract="0.56808068"
                           z3="5.99327"
                           zFract="0.24862546"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11074"
                           xFract="0.56923292"
                           y3="7.34934"
                           yFract="0.81930249"
                           z3="6.19613"
                           zFract="0.25069612"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40621"
                           xFract="0.8198193"
                           y3="5.09186"
                           yFract="0.56763922"
                           z3="6.14079"
                           zFract="0.24811901"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69797"
                           xFract="0.82013705"
                           y3="7.33474"
                           yFract="0.81767489"
                           z3="6.35228"
                           zFract="0.25061743"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99969"
                           xFract="0.64625303"
                           y3="5.76906"
                           yFract="0.64313329"
                           z3="8.16295"
                           zFract="0.34639056"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26539"
                           xFract="0.6451379"
                           y3="7.99238"
                           yFract="0.89098842"
                           z3="8.36499"
                           zFract="0.34855128"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55666"
                           xFract="0.8932031"
                           y3="5.77299"
                           yFract="0.64357141"
                           z3="8.33091"
                           zFract="0.34692507"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87427"
                           xFract="0.89633394"
                           y3="8.01021"
                           yFract="0.89297611"
                           z3="8.57819"
                           zFract="0.35104584"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.97169"
                           xFract="0.0823125"
                           y3="7.17208"
                           yFract="0.7995416"
                           z3="10.04072"
                           zFract="0.4470918"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.19615"
                           xFract="0.28067901"
                           y3="0.50918"
                           yFract="0.05676325"
                           z3="9.65278"
                           zFract="0.44505171"/>
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                           id="a67"
                           x3="7.67993"
                           xFract="0.50431996"
                           y3="4.28691"
                           yFract="0.4779036"
                           z3="10.08271"
                           zFract="0.4460755"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.0834"
                           xFract="0.6700404"
                           y3="8.96787"
                           yFract="0.99973579"
                           z3="10.5129"
                           zFract="0.4458348"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="11.75125"
                           xFract="0.88085913"
                           y3="4.59328"
                           yFract="0.51205765"
                           z3="10.36038"
                           zFract="0.44690802"/>
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                           id="a70"
                           x3="4.72291"
                           xFract="0.22568505"
                           y3="4.15718"
                           yFract="0.46344133"
                           z3="8.71422"
                           zFract="0.39030094"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                     <scalar units="unit:dalton">4466.463999999996</scalar>
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               <molecule id="calculation.position.65">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07765"
                           xFract="0.07137386"
                           y3="0.5906"
                           yFract="0.06583993"
                           z3="5.35429"
                           zFract="0.24835664"/>
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                           x3="2.36311"
                           xFract="0.07004142"
                           y3="2.85223"
                           yFract="0.31796585"
                           z3="5.53145"
                           zFract="0.24922328"/>
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                           x3="3.65737"
                           xFract="0.31954237"
                           y3="0.61219"
                           yFract="0.06824678"
                           z3="5.51626"
                           zFract="0.24851359"/>
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                           x3="4.95031"
                           xFract="0.32057614"
                           y3="2.84423"
                           yFract="0.31707401"
                           z3="5.69626"
                           zFract="0.24954197"/>
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                           x3="2.20465"
                           xFract="0.14136415"
                           y3="1.29202"
                           yFract="0.14403405"
                           z3="7.52485"
                           zFract="0.34627424"/>
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                           xFract="0.14550654"
                           y3="3.51743"
                           yFract="0.39212217"
                           z3="7.71187"
                           zFract="0.34756287"/>
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                           x3="4.81354"
                           xFract="0.39421155"
                           y3="1.28013"
                           yFract="0.14270856"
                           z3="7.73256"
                           zFract="0.34855955"/>
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                           x3="6.10595"
                           xFract="0.39494365"
                           y3="3.51668"
                           yFract="0.39203856"
                           z3="7.92675"
                           zFract="0.35025098"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           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="0.06843227"
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                           yFract="0.56966146"
                           z3="5.67825"
                           zFract="0.24867956"/>
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                           y3="7.32898"
                           yFract="0.81703277"
                           z3="5.87098"
                           zFract="0.25038655"/>
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                           xFract="0.3191778"
                           y3="5.10877"
                           yFract="0.56952434"
                           z3="5.84181"
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                           y3="7.33187"
                           yFract="0.81735494"
                           z3="6.03386"
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                           xFract="0.14567984"
                           y3="5.74157"
                           yFract="0.64006872"
                           z3="7.92892"
                           zFract="0.35039012"/>
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                           xFract="0.14559997"
                           y3="8.0184"
                           yFract="0.89388913"
                           z3="8.02942"
                           zFract="0.3475543"/>
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                           y3="5.78304"
                           yFract="0.64469178"
                           z3="8.04405"
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                           y3="7.99973"
                           yFract="0.8918078"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <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="1.07743"
                           xFract="0.07135481"
                           y3="0.59056"
                           yFract="0.06583547"
                           z3="5.35447"
                           zFract="0.24836583"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36318"
                           xFract="0.07002708"
                           y3="2.85261"
                           yFract="0.31800821"
                           z3="5.53156"
                           zFract="0.24922763"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6573"
                           xFract="0.31955115"
                           y3="0.61191"
                           yFract="0.06821557"
                           z3="5.51594"
                           zFract="0.24849917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9508"
                           xFract="0.32063295"
                           y3="2.84406"
                           yFract="0.31705506"
                           z3="5.69627"
                           zFract="0.24954131"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20472"
                           xFract="0.14137092"
                           y3="1.29202"
                           yFract="0.14403405"
                           z3="7.52521"
                           zFract="0.34629101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52576"
                           xFract="0.14548192"
                           y3="3.51756"
                           yFract="0.39213667"
                           z3="7.71191"
                           zFract="0.34756506"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81343"
                           xFract="0.39419925"
                           y3="1.28016"
                           yFract="0.1427119"
                           z3="7.73225"
                           zFract="0.3485452"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10567"
                           xFract="0.39490436"
                           y3="3.5169"
                           yFract="0.39206309"
                           z3="7.92714"
                           zFract="0.35026981"/>
                     <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="3.64343"
                           xFract="0.06841758"
                           y3="5.11016"
                           yFract="0.5696793"
                           z3="5.67814"
                           zFract="0.24867428"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91672"
                           xFract="0.06830323"
                           y3="7.32867"
                           yFract="0.81699821"
                           z3="5.87106"
                           zFract="0.25039113"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23649"
                           xFract="0.31914782"
                           y3="5.10884"
                           yFract="0.56953214"
                           z3="5.8422"
                           zFract="0.24892954"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51948"
                           xFract="0.31972678"
                           y3="7.33175"
                           yFract="0.81734156"
                           z3="6.03358"
                           zFract="0.25053845"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80547"
                           xFract="0.14569051"
                           y3="5.74143"
                           yFract="0.64005311"
                           z3="7.93003"
                           zFract="0.3504426"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11225"
                           xFract="0.14554878"
                           y3="8.01873"
                           yFract="0.89392592"
                           z3="8.02983"
                           zFract="0.34757406"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44317"
                           xFract="0.39834468"
                           y3="5.78317"
                           yFract="0.64470627"
                           z3="8.04403"
                           zFract="0.34813683"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69903"
                           xFract="0.39664209"
                           y3="7.99994"
                           yFract="0.89183121"
                           z3="8.21142"
                           zFract="0.34870315"/>
                     <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="6.22523"
                           xFract="0.56760565"
                           y3="0.61503"
                           yFract="0.06856338"
                           z3="5.69276"
                           zFract="0.24942116"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51536"
                           xFract="0.56827394"
                           y3="2.84876"
                           yFract="0.31757902"
                           z3="5.8578"
                           zFract="0.24974947"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81846"
                           xFract="0.81947293"
                           y3="0.59353"
                           yFract="0.06616657"
                           z3="5.83172"
                           zFract="0.24852618"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1134"
                           xFract="0.81823056"
                           y3="2.87004"
                           yFract="0.31995131"
                           z3="6.00291"
                           zFract="0.24905913"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42228"
                           xFract="0.64505088"
                           y3="1.30414"
                           yFract="0.14538518"
                           z3="7.85181"
                           zFract="0.34661449"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72607"
                           xFract="0.64957072"
                           y3="3.49229"
                           yFract="0.38931957"
                           z3="8.01269"
                           zFract="0.34678336"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00747"
                           xFract="0.89599105"
                           y3="1.28534"
                           yFract="0.14328937"
                           z3="7.95287"
                           zFract="0.34395123"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89601524"
                           y3="3.49387"
                           yFract="0.38949571"
                           z3="8.18336"
                           zFract="0.34746856"/>
                     <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"/>
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                           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="8.81857"
                           xFract="0.56953969"
                           y3="5.0945"
                           yFract="0.56793352"
                           z3="5.99325"
                           zFract="0.24862482"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10958"
                           xFract="0.56911302"
                           y3="7.34948"
                           yFract="0.8193181"
                           z3="6.19553"
                           zFract="0.25067095"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40647"
                           xFract="0.81973337"
                           y3="5.09386"
                           yFract="0.56786218"
                           z3="6.14165"
                           zFract="0.24815547"/>
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                           id="a60"
                           x3="12.69682"
                           xFract="0.81994759"
                           y3="7.33615"
                           yFract="0.81783208"
                           z3="6.35183"
                           zFract="0.25059718"/>
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                           id="a61"
                           x3="9.99986"
                           xFract="0.64623115"
                           y3="5.76975"
                           yFract="0.64321022"
                           z3="8.16233"
                           zFract="0.34635968"/>
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                           id="a62"
                           x3="11.26568"
                           xFract="0.64514205"
                           y3="7.99281"
                           yFract="0.89103636"
                           z3="8.36275"
                           zFract="0.34844411"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55748"
                           xFract="0.89328181"
                           y3="5.7730"
                           yFract="0.64357252"
                           z3="8.33061"
                           zFract="0.34690854"/>
                     <atom elementType="Cu"
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                           x3="13.87295"
                           xFract="0.89612527"
                           y3="8.01167"
                           yFract="0.89313887"
                           z3="8.57698"
                           zFract="0.35099016"/>
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                           xFract="0.0816465"
                           y3="7.17436"
                           yFract="0.79979577"
                           z3="10.03918"
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                           xFract="0.28008915"
                           y3="0.51035"
                           yFract="0.05689368"
                           z3="9.65374"
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                           xFract="0.50355365"
                           y3="4.28842"
                           yFract="0.47807194"
                           z3="10.08105"
                           zFract="0.44601509"/>
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                           xFract="0.66908287"
                           y3="0.0043"
                           yFract="0.00047936"
                           z3="9.88231"
                           zFract="0.44595991"/>
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                           xFract="0.87962176"
                           y3="4.60054"
                           yFract="0.51286699"
                           z3="10.36036"
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                           xFract="0.22555554"
                           y3="4.15664"
                           yFract="0.46338114"
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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a48 a69" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.67">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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="1.0770"
                           xFract="0.0713188"
                           y3="0.59046"
                           yFract="0.06582433"
                           z3="5.35484"
                           zFract="0.24838468"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36334"
                           xFract="0.0700009"
                           y3="2.85336"
                           yFract="0.31809182"
                           z3="5.53179"
                           zFract="0.24923676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65717"
                           xFract="0.31956968"
                           y3="0.61135"
                           yFract="0.06815314"
                           z3="5.5153"
                           zFract="0.24847031"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95177"
                           xFract="0.32074559"
                           y3="2.84372"
                           yFract="0.31701716"
                           z3="5.69631"
                           zFract="0.24954097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20485"
                           xFract="0.14138348"
                           y3="1.29202"
                           yFract="0.14403405"
                           z3="7.52592"
                           zFract="0.34632411"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52541"
                           xFract="0.14543476"
                           y3="3.5178"
                           yFract="0.39216342"
                           z3="7.7120"
                           zFract="0.34756991"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81321"
                           xFract="0.39417354"
                           y3="1.28024"
                           yFract="0.14272082"
                           z3="7.73163"
                           zFract="0.34851647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10512"
                           xFract="0.39482676"
                           y3="3.51734"
                           yFract="0.39211214"
                           z3="7.92794"
                           zFract="0.35030838"/>
                     <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"
                           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="3.64331"
                           xFract="0.06838932"
                           y3="5.11046"
                           yFract="0.56971274"
                           z3="5.67793"
                           zFract="0.24866423"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91651"
                           xFract="0.06831792"
                           y3="7.32804"
                           yFract="0.81692798"
                           z3="5.87122"
                           zFract="0.25040034"/>
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                           id="a27"
                           x3="6.23596"
                           xFract="0.31908825"
                           y3="5.10899"
                           yFract="0.56954886"
                           z3="5.84298"
                           zFract="0.2489676"/>
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                           id="a28"
                           x3="7.51972"
                           xFract="0.31976275"
                           y3="7.33152"
                           yFract="0.81731592"
                           z3="6.03302"
                           zFract="0.25051173"/>
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                           id="a29"
                           x3="4.80554"
                           xFract="0.14571227"
                           y3="5.74116"
                           yFract="0.64002301"
                           z3="7.93223"
                           zFract="0.35054658"/>
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                           id="a30"
                           x3="6.11156"
                           xFract="0.14544543"
                           y3="8.01939"
                           yFract="0.89399949"
                           z3="8.03065"
                           zFract="0.34761361"/>
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                           id="a31"
                           x3="7.44214"
                           xFract="0.39823068"
                           y3="5.78343"
                           yFract="0.64473526"
                           z3="8.0440"
                           zFract="0.34813796"/>
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                           id="a32"
                           x3="8.69871"
                           xFract="0.39658784"
                           y3="8.00036"
                           yFract="0.89187803"
                           z3="8.21155"
                           zFract="0.3487095"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           y3="0.61469"
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                           zFract="0.24944406"/>
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                           zFract="0.24978673"/>
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                           z3="5.83121"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.69">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07659"
                           xFract="0.07126473"
                           y3="0.59072"
                           yFract="0.06585331"
                           z3="5.35552"
                           zFract="0.24841749"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36505"
                           xFract="0.07008068"
                           y3="2.8549"
                           yFract="0.3182635"
                           z3="5.53288"
                           zFract="0.24928065"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65623"
                           xFract="0.31948881"
                           y3="0.61117"
                           yFract="0.06813307"
                           z3="5.51487"
                           zFract="0.24845304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95296"
                           xFract="0.3208995"
                           y3="2.84302"
                           yFract="0.31693912"
                           z3="5.69544"
                           zFract="0.24949768"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20572"
                           xFract="0.14144093"
                           y3="1.2925"
                           yFract="0.14408756"
                           z3="7.5267"
                           zFract="0.34635757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52521"
                           xFract="0.14544375"
                           y3="3.51729"
                           yFract="0.39210657"
                           z3="7.71083"
                           zFract="0.34751618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81331"
                           xFract="0.39415155"
                           y3="1.28081"
                           yFract="0.14278436"
                           z3="7.73074"
                           zFract="0.34847327"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10247"
                           xFract="0.39460114"
                           y3="3.51679"
                           yFract="0.39205083"
                           z3="7.92947"
                           zFract="0.35038909"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6430"
                           xFract="0.06835436"
                           y3="5.11055"
                           yFract="0.56972277"
                           z3="5.67812"
                           zFract="0.24867393"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91643"
                           xFract="0.06838071"
                           y3="7.32677"
                           yFract="0.8167864"
                           z3="5.87263"
                           zFract="0.25046917"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23555"
                           xFract="0.3190414"
                           y3="5.10912"
                           yFract="0.56956336"
                           z3="5.84425"
                           zFract="0.24902845"/>
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                           id="a28"
                           x3="7.51889"
                           xFract="0.3197536"
                           y3="7.33024"
                           yFract="0.81717323"
                           z3="6.0329"
                           zFract="0.25051061"/>
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                           id="a29"
                           x3="4.80507"
                           xFract="0.14566684"
                           y3="5.74116"
                           yFract="0.64002301"
                           z3="7.93537"
                           zFract="0.35069599"/>
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                           x3="6.1108"
                           xFract="0.14537141"
                           y3="8.0194"
                           yFract="0.89400061"
                           z3="8.03069"
                           zFract="0.34761768"/>
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                           x3="7.44103"
                           xFract="0.39803397"
                           y3="5.78504"
                           yFract="0.64491474"
                           z3="8.0441"
                           zFract="0.34814318"/>
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                           id="a32"
                           x3="8.6979"
                           xFract="0.39641902"
                           y3="8.00199"
                           yFract="0.89205974"
                           z3="8.21232"
                           zFract="0.34874542"/>
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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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                           id="a37"
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                           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="6.22489"
                           xFract="0.56762054"
                           y3="0.61417"
                           yFract="0.06846751"
                           z3="5.69159"
                           zFract="0.24936841"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51487"
                           xFract="0.56805499"
                           y3="2.85185"
                           yFract="0.31792349"
                           z3="5.85869"
                           zFract="0.24978768"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81796"
                           xFract="0.81936962"
                           y3="0.59452"
                           yFract="0.06627693"
                           z3="5.83044"
                           zFract="0.24846561"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1114"
                           xFract="0.81798615"
                           y3="2.87096"
                           yFract="0.32005387"
                           z3="6.00387"
                           zFract="0.24910863"/>
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                     <bond atomRefs2="a48 a69" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07634"
                           xFract="0.07123223"
                           y3="0.59087"
                           yFract="0.06587003"
                           z3="5.35592"
                           zFract="0.24843682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36606"
                           xFract="0.07012833"
                           y3="2.8558"
                           yFract="0.31836383"
                           z3="5.53353"
                           zFract="0.24930688"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65568"
                           xFract="0.31944176"
                           y3="0.61106"
                           yFract="0.06812081"
                           z3="5.51461"
                           zFract="0.24844256"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95367"
                           xFract="0.32099145"
                           y3="2.8426"
                           yFract="0.3168923"
                           z3="5.69493"
                           zFract="0.24947229"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20622"
                           xFract="0.14147371"
                           y3="1.29278"
                           yFract="0.14411877"
                           z3="7.52717"
                           zFract="0.34637782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5251"
                           xFract="0.14544977"
                           y3="3.51699"
                           yFract="0.39207312"
                           z3="7.71014"
                           zFract="0.34748446"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81337"
                           xFract="0.39413847"
                           y3="1.28115"
                           yFract="0.14282227"
                           z3="7.73022"
                           zFract="0.34844801"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1009"
                           xFract="0.39446715"
                           y3="3.51647"
                           yFract="0.39201515"
                           z3="7.93038"
                           zFract="0.35043706"/>
                     <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="3.64281"
                           xFract="0.06833322"
                           y3="5.1106"
                           yFract="0.56972835"
                           z3="5.67823"
                           zFract="0.24867958"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91638"
                           xFract="0.06841697"
                           y3="7.32603"
                           yFract="0.8167039"
                           z3="5.87346"
                           zFract="0.25050968"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23531"
                           xFract="0.31901432"
                           y3="5.10919"
                           yFract="0.56957116"
                           z3="5.8450"
                           zFract="0.24906438"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5184"
                           xFract="0.31974788"
                           y3="7.32949"
                           yFract="0.81708962"
                           z3="6.03284"
                           zFract="0.25051045"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8048"
                           xFract="0.14564129"
                           y3="5.74115"
                           yFract="0.64002189"
                           z3="7.93722"
                           zFract="0.35078401"/>
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                           id="a30"
                           x3="6.11035"
                           xFract="0.14532791"
                           y3="8.0194"
                           yFract="0.89400061"
                           z3="8.03072"
                           zFract="0.34762039"/>
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                           id="a31"
                           x3="7.44038"
                           xFract="0.39791783"
                           y3="5.7860"
                           yFract="0.64502176"
                           z3="8.04416"
                           zFract="0.34814629"/>
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                           id="a32"
                           x3="8.69742"
                           xFract="0.39631876"
                           y3="8.00296"
                           yFract="0.89216788"
                           z3="8.21277"
                           zFract="0.34876641"/>
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                           id="a33"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           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"
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                           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="6.22472"
                           xFract="0.56762132"
                           y3="0.61386"
                           yFract="0.06843295"
                           z3="5.69063"
                           zFract="0.24932416"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51457"
                           xFract="0.56794214"
                           y3="2.85336"
                           yFract="0.31809182"
                           z3="5.85874"
                           zFract="0.24978838"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81759"
                           xFract="0.81932275"
                           y3="0.59472"
                           yFract="0.06629923"
                           z3="5.82999"
                           zFract="0.24844513"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11046"
                           xFract="0.81787251"
                           y3="2.87137"
                           yFract="0.32009957"
                           z3="6.00449"
                           zFract="0.24913989"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41849"
                           xFract="0.64460622"
                           y3="1.30555"
                           yFract="0.14554237"
                           z3="7.85387"
                           zFract="0.3467202"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72446"
                           xFract="0.64934846"
                           y3="3.49349"
                           yFract="0.38945335"
                           z3="8.01528"
                           zFract="0.34690812"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00322"
                           xFract="0.89539086"
                           y3="1.28875"
                           yFract="0.14366951"
                           z3="7.95283"
                           zFract="0.34395591"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27533"
                           xFract="0.89581605"
                           y3="3.49549"
                           yFract="0.38967631"
                           z3="8.1858"
                           zFract="0.34758416"/>
                     <atom elementType="Cu"
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                           zFract="0.25047553"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.0764"
                           xFract="0.07118472"
                           y3="0.59183"
                           yFract="0.06597705"
                           z3="5.35636"
                           zFract="0.24845579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36555"
                           xFract="0.07009458"
                           y3="2.85552"
                           yFract="0.31833262"
                           z3="5.53391"
                           zFract="0.24932673"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65471"
                           xFract="0.31931856"
                           y3="0.61159"
                           yFract="0.06817989"
                           z3="5.51541"
                           zFract="0.24848219"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95327"
                           xFract="0.32093835"
                           y3="2.84286"
                           yFract="0.31692129"
                           z3="5.69391"
                           zFract="0.24942491"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20472"
                           xFract="0.14127374"
                           y3="1.29377"
                           yFract="0.14422914"
                           z3="7.52621"
                           zFract="0.34633523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52508"
                           xFract="0.14546839"
                           y3="3.51662"
                           yFract="0.39203187"
                           z3="7.70782"
                           zFract="0.34737575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81295"
                           xFract="0.39409288"
                           y3="1.28124"
                           yFract="0.1428323"
                           z3="7.7302"
                           zFract="0.34844813"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09974"
                           xFract="0.39438667"
                           y3="3.5159"
                           yFract="0.39195161"
                           z3="7.93172"
                           zFract="0.35050454"/>
                     <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="3.64267"
                           xFract="0.06828859"
                           y3="5.11116"
                           yFract="0.56979077"
                           z3="5.67924"
                           zFract="0.24872667"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91586"
                           xFract="0.06834283"
                           y3="7.32646"
                           yFract="0.81675184"
                           z3="5.87422"
                           zFract="0.2505463"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23493"
                           xFract="0.31899313"
                           y3="5.10891"
                           yFract="0.56953995"
                           z3="5.84529"
                           zFract="0.24907962"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51691"
                           xFract="0.31959219"
                           y3="7.3297"
                           yFract="0.81711303"
                           z3="6.03391"
                           zFract="0.25056484"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8031"
                           xFract="0.14545642"
                           y3="5.74152"
                           yFract="0.64006314"
                           z3="7.93742"
                           zFract="0.35079773"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10945"
                           xFract="0.14524536"
                           y3="8.01932"
                           yFract="0.89399169"
                           z3="8.03055"
                           zFract="0.3476151"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44153"
                           xFract="0.39799123"
                           y3="5.78668"
                           yFract="0.64509757"
                           z3="8.04506"
                           zFract="0.34818427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69738"
                           xFract="0.39625325"
                           y3="8.00407"
                           yFract="0.89229162"
                           z3="8.2131"
                           zFract="0.34878023"/>
                     <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="6.22441"
                           xFract="0.56755359"
                           y3="0.61454"
                           yFract="0.06850876"
                           z3="5.68895"
                           zFract="0.2492447"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51384"
                           xFract="0.56786824"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.85863"
                           zFract="0.2497852"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81659"
                           xFract="0.81920998"
                           y3="0.59501"
                           yFract="0.06633156"
                           z3="5.83086"
                           zFract="0.24848855"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11069"
                           xFract="0.81787198"
                           y3="2.87178"
                           yFract="0.32014528"
                           z3="6.00523"
                           zFract="0.24917343"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41737"
                           xFract="0.64445242"
                           y3="1.30637"
                           yFract="0.14563378"
                           z3="7.85396"
                           zFract="0.34672631"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72312"
                           xFract="0.6491584"
                           y3="3.49458"
                           yFract="0.38957486"
                           z3="8.0184"
                           zFract="0.34705727"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00197"
                           xFract="0.8952095"
                           y3="1.28984"
                           yFract="0.14379102"
                           z3="7.95286"
                           zFract="0.34395911"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27509"
                           xFract="0.89576342"
                           y3="3.49602"
                           yFract="0.38973539"
                           z3="8.18532"
                           zFract="0.34756134"/>
                     <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"
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                           xFract="0.74343333"
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                  <formula concise="HBr5Cu64">
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                     <bond atomRefs2="a35 a39" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" 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="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07653"
                           xFract="0.07108179"
                           y3="0.59391"
                           yFract="0.06620893"
                           z3="5.35732"
                           zFract="0.24849721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36446"
                           xFract="0.07002253"
                           y3="2.85492"
                           yFract="0.31826573"
                           z3="5.53474"
                           zFract="0.24937002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65261"
                           xFract="0.31905226"
                           y3="0.61273"
                           yFract="0.06830698"
                           z3="5.51715"
                           zFract="0.24856839"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9524"
                           xFract="0.32082315"
                           y3="2.84342"
                           yFract="0.31698372"
                           z3="5.69172"
                           zFract="0.24932323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20147"
                           xFract="0.14084185"
                           y3="1.29589"
                           yFract="0.14446548"
                           z3="7.52415"
                           zFract="0.34624394"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52505"
                           xFract="0.14550991"
                           y3="3.51582"
                           yFract="0.39194269"
                           z3="7.7028"
                           zFract="0.34714048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81204"
                           xFract="0.39399325"
                           y3="1.28145"
                           yFract="0.14285571"
                           z3="7.73017"
                           zFract="0.34844899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09724"
                           xFract="0.39421387"
                           y3="3.51466"
                           yFract="0.39181337"
                           z3="7.93462"
                           zFract="0.35065055"/>
                     <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="3.64235"
                           xFract="0.06819046"
                           y3="5.11237"
                           yFract="0.56992567"
                           z3="5.68142"
                           zFract="0.24882836"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91472"
                           xFract="0.06818099"
                           y3="7.32739"
                           yFract="0.81685551"
                           z3="5.87586"
                           zFract="0.25062536"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23412"
                           xFract="0.31894815"
                           y3="5.10831"
                           yFract="0.56947306"
                           z3="5.84591"
                           zFract="0.24911219"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5137"
                           xFract="0.31925635"
                           y3="7.33016"
                           yFract="0.81716431"
                           z3="6.03622"
                           zFract="0.25068225"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79943"
                           xFract="0.14505723"
                           y3="5.74232"
                           yFract="0.64015233"
                           z3="7.93784"
                           zFract="0.35082678"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10753"
                           xFract="0.14506976"
                           y3="8.01914"
                           yFract="0.89397162"
                           z3="8.03019"
                           zFract="0.34760397"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44401"
                           xFract="0.39814878"
                           y3="5.78816"
                           yFract="0.64526256"
                           z3="8.0470"
                           zFract="0.34826611"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6973"
                           xFract="0.3961128"
                           y3="8.00646"
                           yFract="0.89255806"
                           z3="8.21382"
                           zFract="0.34881041"/>
                     <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="6.22375"
                           xFract="0.56740705"
                           y3="0.61603"
                           yFract="0.06867486"
                           z3="5.68534"
                           zFract="0.24907391"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51226"
                           xFract="0.56770829"
                           y3="2.85355"
                           yFract="0.318113"
                           z3="5.8584"
                           zFract="0.2497787"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81443"
                           xFract="0.81896565"
                           y3="0.59565"
                           yFract="0.06640291"
                           z3="5.83275"
                           zFract="0.24858283"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11117"
                           xFract="0.81786896"
                           y3="2.87267"
                           yFract="0.3202445"
                           z3="6.00683"
                           zFract="0.249246"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41495"
                           xFract="0.64411965"
                           y3="1.30815"
                           yFract="0.14583222"
                           z3="7.85416"
                           zFract="0.34673975"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72025"
                           xFract="0.64874936"
                           y3="3.49695"
                           yFract="0.38983907"
                           z3="8.02515"
                           zFract="0.34737986"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99929"
                           xFract="0.89481939"
                           y3="1.2922"
                           yFract="0.14405412"
                           z3="7.95292"
                           zFract="0.34396573"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27456"
                           xFract="0.89564777"
                           y3="3.49718"
                           yFract="0.38986471"
                           z3="8.18427"
                           zFract="0.34751142"/>
                     <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="8.81711"
                           xFract="0.56920864"
                           y3="5.09792"
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                  <formula concise="HBr5Cu64">
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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="0.06826016"
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                           yFract="0.31696142"
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                           yFract="0.14284679"
                           z3="7.73018"
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                           yFract="0.39186354"
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" 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="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07603"
                           xFract="0.07106011"
                           y3="0.59343"
                           yFract="0.06615542"
                           z3="5.35667"
                           zFract="0.24846881"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36406"
                           xFract="0.06998387"
                           y3="2.85492"
                           yFract="0.31826573"
                           z3="5.53372"
                           zFract="0.24932308"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65324"
                           xFract="0.31912648"
                           y3="0.61249"
                           yFract="0.06828022"
                           z3="5.51692"
                           zFract="0.24855612"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95235"
                           xFract="0.32081165"
                           y3="2.84354"
                           yFract="0.31699709"
                           z3="5.69222"
                           zFract="0.24934675"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20174"
                           xFract="0.14091127"
                           y3="1.29511"
                           yFract="0.14437852"
                           z3="7.52533"
                           zFract="0.3463001"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52506"
                           xFract="0.145482"
                           y3="3.51634"
                           yFract="0.39200066"
                           z3="7.70344"
                           zFract="0.34716976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81166"
                           xFract="0.3939654"
                           y3="1.28129"
                           yFract="0.14283787"
                           z3="7.73056"
                           zFract="0.34846874"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09709"
                           xFract="0.39414162"
                           y3="3.5157"
                           yFract="0.39192931"
                           z3="7.93453"
                           zFract="0.35064501"/>
                     <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="3.64242"
                           xFract="0.06820445"
                           y3="5.11224"
                           yFract="0.56991117"
                           z3="5.6806"
                           zFract="0.24878971"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91484"
                           xFract="0.06817148"
                           y3="7.32777"
                           yFract="0.81689788"
                           z3="5.87493"
                           zFract="0.25058053"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2341"
                           xFract="0.31894178"
                           y3="5.10839"
                           yFract="0.56948198"
                           z3="5.84588"
                           zFract="0.2491107"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51429"
                           xFract="0.31928617"
                           y3="7.33065"
                           yFract="0.81721894"
                           z3="6.03587"
                           zFract="0.25066323"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79984"
                           xFract="0.1451374"
                           y3="5.74159"
                           yFract="0.64007095"
                           z3="7.93742"
                           zFract="0.35080702"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10755"
                           xFract="0.14506336"
                           y3="8.01929"
                           yFract="0.89398834"
                           z3="8.03095"
                           zFract="0.3476395"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44318"
                           xFract="0.39807854"
                           y3="5.78798"
                           yFract="0.64524249"
                           z3="8.04671"
                           zFract="0.34825513"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69681"
                           xFract="0.39607321"
                           y3="8.00632"
                           yFract="0.89254245"
                           z3="8.21413"
                           zFract="0.34882668"/>
                     <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="6.22349"
                           xFract="0.56740524"
                           y3="0.61561"
                           yFract="0.06862804"
                           z3="5.68675"
                           zFract="0.24914184"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51283"
                           xFract="0.56777783"
                           y3="2.85329"
                           yFract="0.31808402"
                           z3="5.85902"
                           zFract="0.24980672"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81478"
                           xFract="0.81900226"
                           y3="0.5956"
                           yFract="0.06639733"
                           z3="5.83244"
                           zFract="0.24856729"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11056"
                           xFract="0.81780943"
                           y3="2.87268"
                           yFract="0.32024561"
                           z3="6.00652"
                           zFract="0.24923312"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41564"
                           xFract="0.64419134"
                           y3="1.30806"
                           yFract="0.14582219"
                           z3="7.85353"
                           zFract="0.3467082"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72043"
                           xFract="0.64877565"
                           y3="3.49679"
                           yFract="0.38982123"
                           z3="8.02411"
                           zFract="0.34733057"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99991"
                           xFract="0.89491208"
                           y3="1.29161"
                           yFract="0.14398834"
                           z3="7.95331"
                           zFract="0.34398332"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27471"
                           xFract="0.89564672"
                           y3="3.49746"
                           yFract="0.38989592"
                           z3="8.18472"
                           zFract="0.34753174"/>
                     <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="8.81727"
                           xFract="0.56926409"
                           y3="5.0972"
                           yFract="0.56823452"
                           z3="5.99509"
                           zFract="0.24871081"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10564"
                           xFract="0.56881046"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="6.1963"
                           zFract="0.25072097"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40557"
                           xFract="0.81969246"
                           y3="5.09303"
                           yFract="0.56776965"
                           z3="6.14041"
                           zFract="0.24810099"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69377"
                           xFract="0.81944619"
                           y3="7.33987"
                           yFract="0.81824678"
                           z3="6.35008"
                           zFract="0.25051725"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99735"
                           xFract="0.64585858"
                           y3="5.77209"
                           yFract="0.64347108"
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                  <formula concise="HBr5Cu64">
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                     <scalar units="unit:dalton">4466.463999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           zFract="0.2492292"/>
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                           y3="0.61301"
                           yFract="0.06833819"
                           z3="5.51813"
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                           z3="5.6913"
                           zFract="0.24930492"/>
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                           yFract="0.39207647"
                           z3="7.69988"
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                           yFract="0.14281"
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                           yFract="0.3921244"
                           z3="7.93745"
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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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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" 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="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.0720"
                           xFract="0.07053616"
                           y3="0.59585"
                           yFract="0.0664252"
                           z3="5.35393"
                           zFract="0.2483472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35689"
                           xFract="0.06939851"
                           y3="2.85298"
                           yFract="0.31804946"
                           z3="5.52723"
                           zFract="0.24904101"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65208"
                           xFract="0.31892772"
                           y3="0.61405"
                           yFract="0.06845413"
                           z3="5.52054"
                           zFract="0.24872755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94907"
                           xFract="0.32033411"
                           y3="2.84643"
                           yFract="0.31731927"
                           z3="5.68947"
                           zFract="0.24922173"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19353"
                           xFract="0.14011987"
                           y3="1.29507"
                           yFract="0.14437406"
                           z3="7.52924"
                           zFract="0.34650822"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52502"
                           xFract="0.14536485"
                           y3="3.51838"
                           yFract="0.39222808"
                           z3="7.69276"
                           zFract="0.34666291"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80528"
                           xFract="0.39339033"
                           y3="1.28054"
                           yFract="0.14275426"
                           z3="7.73397"
                           zFract="0.34864918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08756"
                           xFract="0.39292887"
                           y3="3.52095"
                           yFract="0.39251458"
                           z3="7.94329"
                           zFract="0.35107677"/>
                     <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="3.64199"
                           xFract="0.06800684"
                           y3="5.11505"
                           yFract="0.57022443"
                           z3="5.6803"
                           zFract="0.24877212"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91217"
                           xFract="0.06755466"
                           y3="7.33423"
                           yFract="0.81761803"
                           z3="5.87196"
                           zFract="0.25043741"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23132"
                           xFract="0.3187408"
                           y3="5.10717"
                           yFract="0.56934597"
                           z3="5.84762"
                           zFract="0.2492028"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50906"
                           xFract="0.31845021"
                           y3="7.3366"
                           yFract="0.81788224"
                           z3="6.04023"
                           zFract="0.25087396"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79157"
                           xFract="0.14455511"
                           y3="5.73768"
                           yFract="0.63963506"
                           z3="7.93505"
                           zFract="0.35072567"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10146"
                           xFract="0.14443358"
                           y3="8.02003"
                           yFract="0.89407084"
                           z3="8.03662"
                           zFract="0.34792317"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44383"
                           xFract="0.39796201"
                           y3="5.79121"
                           yFract="0.64560257"
                           z3="8.05052"
                           zFract="0.3484275"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69214"
                           xFract="0.39525639"
                           y3="8.0129"
                           yFract="0.89327599"
                           z3="8.21926"
                           zFract="0.34907104"/>
                     <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="6.21898"
                           xFract="0.56691042"
                           y3="0.61667"
                           yFract="0.06874621"
                           z3="5.68757"
                           zFract="0.24919175"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51285"
                           xFract="0.56788527"
                           y3="2.85139"
                           yFract="0.31787221"
                           z3="5.86384"
                           zFract="0.2500371"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81091"
                           xFract="0.81853598"
                           y3="0.59726"
                           yFract="0.06658239"
                           z3="5.83585"
                           zFract="0.24873646"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10662"
                           xFract="0.81725865"
                           y3="2.87574"
                           yFract="0.32058674"
                           z3="6.00891"
                           zFract="0.24935207"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4139"
                           xFract="0.64374272"
                           y3="1.31311"
                           yFract="0.14638516"
                           z3="7.84852"
                           zFract="0.34646857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71261"
                           xFract="0.6476721"
                           y3="3.50305"
                           yFract="0.39051909"
                           z3="8.03685"
                           zFract="0.34794337"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99669"
                           xFract="0.89446477"
                           y3="1.29406"
                           yFract="0.14426147"
                           z3="7.95702"
                           zFract="0.34416344"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27437"
                           xFract="0.89526345"
                           y3="3.50377"
                           yFract="0.39059936"
                           z3="8.18533"
                           zFract="0.34755094"/>
                     <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="8.81447"
                           xFract="0.56879629"
                           y3="5.10075"
                           yFract="0.56863027"
                           z3="6.00144"
                           zFract="0.24901236"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10619"
                           xFract="0.56875034"
                           y3="7.35011"
                           yFract="0.81938833"
                           z3="6.20604"
                           zFract="0.25117522"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40377"
                           xFract="0.81962342"
                           y3="5.09114"
                           yFract="0.56755895"
                           z3="6.13968"
                           zFract="0.24807492"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69031"
                           xFract="0.81929942"
                           y3="7.33649"
                           yFract="0.81786998"
                           z3="6.35267"
                           zFract="0.250655"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00108"
                           xFract="0.64603144"
                           y3="5.77547"
                           yFract="0.64384788"
                           z3="8.17913"
                           zFract="0.34713872"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25773"
                           xFract="0.64384324"
                           y3="8.00236"
                           yFract="0.89210099"
                           z3="8.36962"
                           zFract="0.34877502"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55408"
                           xFract="0.89238674"
                           y3="5.7832"
                           yFract="0.64470962"
                           z3="8.32665"
                           zFract="0.34671461"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86735"
                           xFract="0.89490591"
                           y3="8.02388"
                           yFract="0.89450004"
                           z3="8.57148"
                           zFract="0.3507266"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.91191"
                           xFract="0.07559653"
                           y3="7.18896"
                           yFract="0.80142337"
                           z3="10.03043"
                           zFract="0.44675094"/>
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                  <formula concise="HBr5Cu64">
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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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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" 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="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <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="1.0704"
                           xFract="0.07035096"
                           y3="0.5964"
                           yFract="0.06648652"
                           z3="5.35368"
                           zFract="0.24833911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35479"
                           xFract="0.06921495"
                           y3="2.85263"
                           yFract="0.31801044"
                           z3="5.52614"
                           zFract="0.24899626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65167"
                           xFract="0.31886033"
                           y3="0.61455"
                           yFract="0.06850987"
                           z3="5.52111"
                           zFract="0.24875477"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94883"
                           xFract="0.32029036"
                           y3="2.8468"
                           yFract="0.31736052"
                           z3="5.68915"
                           zFract="0.24920671"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19081"
                           xFract="0.1398053"
                           y3="1.2960"
                           yFract="0.14447774"
                           z3="7.5295"
                           zFract="0.34652677"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52328"
                           xFract="0.14518277"
                           y3="3.51863"
                           yFract="0.39225595"
                           z3="7.68881"
                           zFract="0.34648128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80379"
                           xFract="0.3932202"
                           y3="1.28101"
                           yFract="0.14280666"
                           z3="7.73495"
                           zFract="0.3486989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0845"
                           xFract="0.39255477"
                           y3="3.52236"
                           yFract="0.39267177"
                           z3="7.94584"
                           zFract="0.35120347"/>
                     <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="3.64136"
                           xFract="0.06790762"
                           y3="5.11574"
                           yFract="0.57030135"
                           z3="5.6794"
                           zFract="0.24873035"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91172"
                           xFract="0.06744397"
                           y3="7.33544"
                           yFract="0.81775293"
                           z3="5.87111"
                           zFract="0.25039661"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23077"
                           xFract="0.31867653"
                           y3="5.10737"
                           yFract="0.56936827"
                           z3="5.84824"
                           zFract="0.24923329"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50809"
                           xFract="0.31827981"
                           y3="7.33798"
                           yFract="0.81803608"
                           z3="6.04117"
                           zFract="0.25091877"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78929"
                           xFract="0.14436137"
                           y3="5.7372"
                           yFract="0.63958155"
                           z3="7.93407"
                           zFract="0.35068684"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09984"
                           xFract="0.14425699"
                           y3="8.02039"
                           yFract="0.89411097"
                           z3="8.03757"
                           zFract="0.34797204"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44308"
                           xFract="0.39780121"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05105"
                           zFract="0.348452"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68994"
                           xFract="0.39498986"
                           y3="8.01387"
                           yFract="0.89338412"
                           z3="8.22057"
                           zFract="0.34913754"/>
                     <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="6.21769"
                           xFract="0.56678073"
                           y3="0.61676"
                           yFract="0.06875624"
                           z3="5.68847"
                           zFract="0.24923775"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51258"
                           xFract="0.56782474"
                           y3="2.85201"
                           yFract="0.31794133"
                           z3="5.86513"
                           zFract="0.25009767"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80995"
                           xFract="0.81843208"
                           y3="0.59746"
                           yFract="0.06660468"
                           z3="5.83607"
                           zFract="0.24874927"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10442"
                           xFract="0.81699712"
                           y3="2.87662"
                           yFract="0.32068484"
                           z3="6.00994"
                           zFract="0.24940551"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41308"
                           xFract="0.64363235"
                           y3="1.31367"
                           yFract="0.14644759"
                           z3="7.84824"
                           zFract="0.3464568"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71121"
                           xFract="0.64745681"
                           y3="3.50449"
                           yFract="0.39067963"
                           z3="8.0394"
                           zFract="0.34806523"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99569"
                           xFract="0.89428981"
                           y3="1.29547"
                           yFract="0.14441866"
                           z3="7.95805"
                           zFract="0.34421254"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27417"
                           xFract="0.8951897"
                           y3="3.50475"
                           yFract="0.39070861"
                           z3="8.18514"
                           zFract="0.34754093"/>
                     <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="8.81405"
                           xFract="0.56870516"
                           y3="5.10166"
                           yFract="0.56873172"
                           z3="6.00361"
                           zFract="0.24911437"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10575"
                           xFract="0.56869115"
                           y3="7.35041"
                           yFract="0.81942178"
                           z3="6.20808"
                           zFract="0.25127217"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40292"
                           xFract="0.81952848"
                           y3="5.09137"
                           yFract="0.56758459"
                           z3="6.1396"
                           zFract="0.24807321"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68926"
                           xFract="0.81919515"
                           y3="7.33654"
                           yFract="0.81787555"
                           z3="6.35294"
                           zFract="0.25067068"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00177"
                           xFract="0.64605538"
                           y3="5.77624"
                           yFract="0.64393372"
                           z3="8.18334"
                           zFract="0.34733394"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25748"
                           xFract="0.64371357"
                           y3="8.00426"
                           yFract="0.8923128"
                           z3="8.37096"
                           zFract="0.34883575"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55371"
                           xFract="0.89231876"
                           y3="5.78378"
                           yFract="0.64477428"
                           z3="8.32651"
                           zFract="0.34670811"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86614"
                           xFract="0.89472231"
                           y3="8.02508"
                           yFract="0.89463381"
                           z3="8.57133"
                           zFract="0.35072102"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.9040"
                           xFract="0.07464866"
                           y3="7.19226"
                           yFract="0.80179126"
                           z3="10.02908"
                           zFract="0.4467046"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.15252"
                           xFract="0.27504938"
                           y3="0.53461"
                           yFract="0.05959818"
                           z3="9.65922"
                           zFract="0.44543877"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.56436"
                           xFract="0.49303737"
                           y3="4.28891"
                           yFract="0.47812656"
                           z3="10.08038"
                           zFract="0.44629578"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="6.8478"
                           xFract="0.65800778"
                           y3="0.0708"
                           yFract="0.00789277"
                           z3="9.89464"
                           zFract="0.44665057"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="11.55769"
                           xFract="0.85482419"
                           y3="4.72518"
                           yFract="0.52676183"
                           z3="10.34186"
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                  <formula concise="HBr5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           yFract="0.49343384"
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                           yFract="0.31795024"
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                           zFract="0.24892892"/>
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                           y3="0.61529"
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                           z3="5.52196"
                           zFract="0.2487954"/>
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                           xFract="0.32022558"
                           y3="2.84734"
                           yFract="0.31742072"
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                           zFract="0.24918375"/>
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                           y3="1.2974"
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                           z3="7.52989"
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                           yFract="0.3922972"
                           z3="7.68289"
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                           yFract="0.14288581"
                           z3="7.73642"
                           zFract="0.34877349"/>
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                           yFract="0.39290699"
                           z3="7.94967"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.56940171"
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.83">
                  <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="1.06321"
                           xFract="0.06951933"
                           y3="0.59886"
                           yFract="0.06676076"
                           z3="5.35254"
                           zFract="0.248302"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34534"
                           xFract="0.06839088"
                           y3="2.85102"
                           yFract="0.31783096"
                           z3="5.52122"
                           zFract="0.24879424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64983"
                           xFract="0.31855974"
                           y3="0.61676"
                           yFract="0.06875624"
                           z3="5.52367"
                           zFract="0.24887709"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94776"
                           xFract="0.32009586"
                           y3="2.84844"
                           yFract="0.31754334"
                           z3="5.68769"
                           zFract="0.24913822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17856"
                           xFract="0.13838849"
                           y3="1.30019"
                           yFract="0.14494484"
                           z3="7.53066"
                           zFract="0.34660981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51544"
                           xFract="0.14436328"
                           y3="3.51974"
                           yFract="0.39237969"
                           z3="7.67106"
                           zFract="0.34566514"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79708"
                           xFract="0.39245275"
                           y3="1.28315"
                           yFract="0.14304523"
                           z3="7.73937"
                           zFract="0.34892309"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07075"
                           xFract="0.39087357"
                           y3="3.5287"
                           yFract="0.39337855"
                           z3="7.95732"
                           zFract="0.35177384"/>
                     <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="3.63852"
                           xFract="0.06746262"
                           y3="5.11881"
                           yFract="0.57064359"
                           z3="5.67534"
                           zFract="0.24854199"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90971"
                           xFract="0.06694703"
                           y3="7.34089"
                           yFract="0.81836049"
                           z3="5.86729"
                           zFract="0.2502132"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22828"
                           xFract="0.3183853"
                           y3="5.10828"
                           yFract="0.56946971"
                           z3="5.85105"
                           zFract="0.24937144"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5037"
                           xFract="0.3175106"
                           y3="7.34419"
                           yFract="0.81872837"
                           z3="6.04543"
                           zFract="0.25112193"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77903"
                           xFract="0.14349121"
                           y3="5.73501"
                           yFract="0.63933741"
                           z3="7.92969"
                           zFract="0.35051359"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09251"
                           xFract="0.14346015"
                           y3="8.02198"
                           yFract="0.89428822"
                           z3="8.04184"
                           zFract="0.34819186"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43967"
                           xFract="0.39707343"
                           y3="5.79997"
                           yFract="0.64657913"
                           z3="8.05347"
                           zFract="0.34856397"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68007"
                           xFract="0.39379478"
                           y3="8.01821"
                           yFract="0.89386795"
                           z3="8.22646"
                           zFract="0.34943648"/>
                     <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="6.21187"
                           xFract="0.56619648"
                           y3="0.61715"
                           yFract="0.06879972"
                           z3="5.69255"
                           zFract="0.24944627"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51136"
                           xFract="0.56755188"
                           y3="2.8548"
                           yFract="0.31825235"
                           z3="5.87097"
                           zFract="0.25037188"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80563"
                           xFract="0.81796284"
                           y3="0.59839"
                           yFract="0.06670836"
                           z3="5.83708"
                           zFract="0.2488078"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09455"
                           xFract="0.81582203"
                           y3="2.8806"
                           yFract="0.32112853"
                           z3="6.01455"
                           zFract="0.2496447"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40937"
                           xFract="0.64313434"
                           y3="1.31618"
                           yFract="0.1467274"
                           z3="7.84697"
                           zFract="0.34640343"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70486"
                           xFract="0.64648537"
                           y3="3.51093"
                           yFract="0.39139755"
                           z3="8.05085"
                           zFract="0.34861266"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99121"
                           xFract="0.89350413"
                           y3="1.30182"
                           yFract="0.14512655"
                           z3="7.96266"
                           zFract="0.34443222"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2733"
                           xFract="0.89486015"
                           y3="3.50917"
                           yFract="0.39120135"
                           z3="8.18426"
                           zFract="0.34749456"/>
                     <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="8.81213"
                           xFract="0.56829244"
                           y3="5.10575"
                           yFract="0.56918767"
                           z3="6.01337"
                           zFract="0.24957326"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10376"
                           xFract="0.5684216"
                           y3="7.3518"
                           yFract="0.81957673"
                           z3="6.21725"
                           zFract="0.25170795"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39909"
                           xFract="0.81910217"
                           y3="5.09238"
                           yFract="0.56769719"
                           z3="6.13926"
                           zFract="0.24806655"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68453"
                           xFract="0.8187246"
                           y3="7.33678"
                           yFract="0.81790231"
                           z3="6.35416"
                           zFract="0.25074145"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00487"
                           xFract="0.64616235"
                           y3="5.77971"
                           yFract="0.64432055"
                           z3="8.20231"
                           zFract="0.34821363"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25635"
                           xFract="0.64312899"
                           y3="8.01282"
                           yFract="0.89326707"
                           z3="8.37699"
                           zFract="0.34910902"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55205"
                           xFract="0.89201225"
                           y3="5.78641"
                           yFract="0.64506747"
                           z3="8.32589"
                           zFract="0.34667927"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86069"
                           xFract="0.89389507"
                           y3="8.03049"
                           yFract="0.89523692"
                           z3="8.57067"
                           zFract="0.35069659"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.86838"
                           xFract="0.07037917"
                           y3="7.20714"
                           yFract="0.80345007"
                           z3="10.02301"
                           zFract="0.44649633"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.12988"
                           xFract="0.27232225"
                           y3="0.54431"
                           yFract="0.06067954"
                           z3="9.6591"
                           zFract="0.44548224"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.50099"
                           xFract="0.4875037"
                           y3="4.27825"
                           yFract="0.47693819"
                           z3="10.07914"
                           zFract="0.44643798"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="6.80529"
                           xFract="0.65179616"
                           y3="0.10866"
                           yFract="0.01211339"
                           z3="9.89897"
                           zFract="0.44691416"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="11.42763"
                           xFract="0.8376618"
                           y3="4.80784"
                           yFract="0.53597674"
                           z3="10.32877"
                           zFract="0.44599309"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.64366"
                           xFract="0.21870853"
                           y3="4.14486"
                           yFract="0.4620679"
                           z3="8.73773"
                           zFract="0.39165868"/>
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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 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                  <formula concise="HBr5Cu64">
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                     <scalar units="unit:dalton">4466.463999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.59908"
                           yFract="0.06678528"
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                           zFract="0.24835845"/>
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                           y3="2.85153"
                           yFract="0.31788782"
                           z3="5.52193"
                           zFract="0.24883053"/>
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                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.52342"
                           zFract="0.24886773"/>
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                           y3="2.84781"
                           yFract="0.31747311"
                           z3="5.68809"
                           zFract="0.24915363"/>
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                           y3="1.30255"
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                           z3="7.52873"
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                           yFract="0.39238527"
                           z3="7.66765"
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                           yFract="0.14322694"
                           z3="7.73998"
                           zFract="0.34895132"/>
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                           yFract="0.39340196"
                           z3="7.95905"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
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                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           z3="5.86749"
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                           yFract="0.56960237"
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                           yFract="0.81871054"
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                           yFract="0.6394946"
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                           yFract="0.64670399"
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                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.85">
                  <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="1.05787"
                           xFract="0.06895594"
                           y3="0.59971"
                           yFract="0.06685551"
                           z3="5.35683"
                           zFract="0.24851826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34047"
                           xFract="0.06781017"
                           y3="2.8530"
                           yFract="0.31805169"
                           z3="5.52396"
                           zFract="0.24893417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64541"
                           xFract="0.31801642"
                           y3="0.61885"
                           yFract="0.06898924"
                           z3="5.5227"
                           zFract="0.24884062"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95374"
                           xFract="0.32080664"
                           y3="2.84605"
                           yFract="0.31727691"
                           z3="5.68922"
                           zFract="0.2491971"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1721"
                           xFract="0.13726203"
                           y3="1.30923"
                           yFract="0.14595262"
                           z3="7.52323"
                           zFract="0.34626303"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50151"
                           xFract="0.14300508"
                           y3="3.51995"
                           yFract="0.3924031"
                           z3="7.65798"
                           zFract="0.34508827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79416"
                           xFract="0.39182286"
                           y3="1.28941"
                           yFract="0.14374309"
                           z3="7.74169"
                           zFract="0.34903045"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06068"
                           xFract="0.38985407"
                           y3="3.52953"
                           yFract="0.39347108"
                           z3="7.96397"
                           zFract="0.35211505"/>
                     <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="3.63208"
                           xFract="0.06679289"
                           y3="5.11966"
                           yFract="0.57073835"
                           z3="5.66873"
                           zFract="0.24824749"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90963"
                           xFract="0.06720251"
                           y3="7.33615"
                           yFract="0.81783208"
                           z3="5.86808"
                           zFract="0.25025859"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22844"
                           xFract="0.31814643"
                           y3="5.11286"
                           yFract="0.56998029"
                           z3="5.85261"
                           zFract="0.24943689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50456"
                           xFract="0.31762872"
                           y3="7.34356"
                           yFract="0.81865814"
                           z3="6.04455"
                           zFract="0.251079"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77306"
                           xFract="0.14261259"
                           y3="5.74044"
                           yFract="0.63994274"
                           z3="7.92759"
                           zFract="0.35042273"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08638"
                           xFract="0.1427632"
                           y3="8.02386"
                           yFract="0.89449781"
                           z3="8.03782"
                           zFract="0.34801687"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43043"
                           xFract="0.39594091"
                           y3="5.80428"
                           yFract="0.64705961"
                           z3="8.05241"
                           zFract="0.34853345"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67259"
                           xFract="0.39314392"
                           y3="8.01691"
                           yFract="0.89372302"
                           z3="8.22794"
                           zFract="0.34953002"/>
                     <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="6.21099"
                           xFract="0.56609254"
                           y3="0.61749"
                           yFract="0.06883762"
                           z3="5.69528"
                           zFract="0.24957696"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50529"
                           xFract="0.56640037"
                           y3="2.86497"
                           yFract="0.3193861"
                           z3="5.87213"
                           zFract="0.2504271"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80266"
                           xFract="0.8176552"
                           y3="0.59876"
                           yFract="0.06674961"
                           z3="5.83403"
                           zFract="0.24867195"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08356"
                           xFract="0.81475913"
                           y3="2.88061"
                           yFract="0.32112965"
                           z3="6.01584"
                           zFract="0.24973722"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40548"
                           xFract="0.64274055"
                           y3="1.3165"
                           yFract="0.14676307"
                           z3="7.85448"
                           zFract="0.34676821"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70314"
                           xFract="0.6462819"
                           y3="3.5116"
                           yFract="0.39147225"
                           z3="8.05252"
                           zFract="0.34869525"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98382"
                           xFract="0.89238551"
                           y3="1.3091"
                           yFract="0.14593812"
                           z3="7.96346"
                           zFract="0.3444791"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26989"
                           xFract="0.89461216"
                           y3="3.5077"
                           yFract="0.39103748"
                           z3="8.18321"
                           zFract="0.34745735"/>
                     <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="8.8147"
                           xFract="0.56827432"
                           y3="5.11055"
                           yFract="0.56972277"
                           z3="6.01966"
                           zFract="0.2498544"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0960"
                           xFract="0.56786084"
                           y3="7.34839"
                           yFract="0.81919659"
                           z3="6.21702"
                           zFract="0.2517252"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3941"
                           xFract="0.81826553"
                           y3="5.09876"
                           yFract="0.56840843"
                           z3="6.14088"
                           zFract="0.24814667"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68129"
                           xFract="0.8178933"
                           y3="7.34611"
                           yFract="0.81894241"
                           z3="6.35152"
                           zFract="0.25061074"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99755"
                           xFract="0.64525041"
                           y3="5.78339"
                           yFract="0.6447308"
                           z3="8.22003"
                           zFract="0.3490641"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26106"
                           xFract="0.64299232"
                           y3="8.02348"
                           yFract="0.89445544"
                           z3="8.38232"
                           zFract="0.34932894"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55991"
                           xFract="0.89309634"
                           y3="5.78057"
                           yFract="0.64441643"
                           z3="8.32795"
                           zFract="0.34676347"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85235"
                           xFract="0.89292173"
                           y3="8.0335"
                           yFract="0.89557247"
                           z3="8.56708"
                           zFract="0.35054636"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.83832"
                           xFract="0.06654217"
                           y3="7.22391"
                           yFract="0.80531959"
                           z3="10.02225"
                           zFract="0.44651923"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.10878"
                           xFract="0.27018544"
                           y3="0.54606"
                           yFract="0.06087463"
                           z3="9.66744"
                           zFract="0.44593343"/>
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                           id="a67"
                           x3="7.45645"
                           xFract="0.48403901"
                           y3="4.26311"
                           yFract="0.47525038"
                           z3="10.07883"
                           zFract="0.44657717"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="6.77528"
                           xFract="0.64735705"
                           y3="0.13636"
                           yFract="0.01520138"
                           z3="9.90126"
                           zFract="0.44706247"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="11.31675"
                           xFract="0.82274549"
                           y3="4.88344"
                           yFract="0.54440461"
                           z3="10.3139"
                           zFract="0.44548566"/>
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                           id="a70"
                           x3="4.61888"
                           xFract="0.21609217"
                           y3="4.14884"
                           yFract="0.46251159"
                           z3="8.73568"
                           zFract="0.39162688"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
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               <molecule id="calculation.position.86">
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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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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0595"
                           xFract="0.06912795"
                           y3="0.59945"
                           yFract="0.06682653"
                           z3="5.35552"
                           zFract="0.24845223"/>
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                           x3="2.34196"
                           xFract="0.06798808"
                           y3="2.85239"
                           yFract="0.31798369"
                           z3="5.52312"
                           zFract="0.24889129"/>
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                           id="a11"
                           x3="3.64676"
                           xFract="0.31818246"
                           y3="0.61821"
                           yFract="0.06891789"
                           z3="5.5230"
                           zFract="0.24885194"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95192"
                           xFract="0.32059017"
                           y3="2.84678"
                           yFract="0.31735829"
                           z3="5.68876"
                           zFract="0.24917944"/>
                     <atom elementType="Cu"
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                           x3="2.17407"
                           xFract="0.13760573"
                           y3="1.30647"
                           yFract="0.14564493"
                           z3="7.5255"
                           zFract="0.34636899"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50576"
                           xFract="0.1434198"
                           y3="3.51988"
                           yFract="0.3923953"
                           z3="7.66197"
                           zFract="0.34526425"/>
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                           x3="4.79505"
                           xFract="0.39201496"
                           y3="1.2875"
                           yFract="0.14353016"
                           z3="7.74098"
                           zFract="0.3489976"/>
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                           x3="6.06375"
                           xFract="0.39016527"
                           y3="3.52927"
                           yFract="0.39344209"
                           z3="7.96194"
                           zFract="0.35201092"/>
                     <atom elementType="Cu"
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06699776"
                           y3="5.1194"
                           yFract="0.57070937"
                           z3="5.67075"
                           zFract="0.24833748"/>
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                           x3="4.90965"
                           xFract="0.06712448"
                           y3="7.33759"
                           yFract="0.81799261"
                           z3="5.86784"
                           zFract="0.25024481"/>
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                           x3="6.22839"
                           xFract="0.31821934"
                           y3="5.11146"
                           yFract="0.56982422"
                           z3="5.85214"
                           zFract="0.24941721"/>
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                           x3="7.50429"
                           xFract="0.31759207"
                           y3="7.34375"
                           yFract="0.81867932"
                           z3="6.04482"
                           zFract="0.2510922"/>
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                           x3="4.77488"
                           xFract="0.1428807"
                           y3="5.73878"
                           yFract="0.63975769"
                           z3="7.92823"
                           zFract="0.35045043"/>
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                           xFract="0.14297561"
                           y3="8.02329"
                           yFract="0.89443426"
                           z3="8.03904"
                           zFract="0.34806995"/>
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                           x3="7.43325"
                           xFract="0.3962868"
                           y3="5.80296"
                           yFract="0.64691246"
                           z3="8.05273"
                           zFract="0.34854261"/>
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                           x3="8.67487"
                           xFract="0.3933421"
                           y3="8.01731"
                           yFract="0.89376761"
                           z3="8.22749"
                           zFract="0.34950155"/>
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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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                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <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="1.05975"
                           xFract="0.06918821"
                           y3="0.5988"
                           yFract="0.06675407"
                           z3="5.35567"
                           zFract="0.24845966"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34253"
                           xFract="0.06796876"
                           y3="2.85373"
                           yFract="0.31813307"
                           z3="5.52325"
                           zFract="0.24889353"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64652"
                           xFract="0.31817037"
                           y3="0.61801"
                           yFract="0.06889559"
                           z3="5.52242"
                           zFract="0.24882562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95303"
                           xFract="0.3207219"
                           y3="2.84634"
                           yFract="0.31730924"
                           z3="5.68931"
                           zFract="0.24920291"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17645"
                           xFract="0.13785689"
                           y3="1.30609"
                           yFract="0.14560257"
                           z3="7.52558"
                           zFract="0.34636653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50601"
                           xFract="0.14341286"
                           y3="3.52044"
                           yFract="0.39245773"
                           z3="7.66409"
                           zFract="0.34536255"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79464"
                           xFract="0.39198476"
                           y3="1.28733"
                           yFract="0.14351121"
                           z3="7.74069"
                           zFract="0.34898539"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06367"
                           xFract="0.39019974"
                           y3="3.52851"
                           yFract="0.39335737"
                           z3="7.96104"
                           zFract="0.35196998"/>
                     <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="3.63325"
                           xFract="0.06694597"
                           y3="5.11894"
                           yFract="0.57065809"
                           z3="5.67044"
                           zFract="0.24832594"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90975"
                           xFract="0.06724132"
                           y3="7.33566"
                           yFract="0.81777745"
                           z3="5.86847"
                           zFract="0.25027745"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22836"
                           xFract="0.31818645"
                           y3="5.1120"
                           yFract="0.56988442"
                           z3="5.85167"
                           zFract="0.24939423"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50499"
                           xFract="0.31771971"
                           y3="7.34267"
                           yFract="0.81855892"
                           z3="6.04337"
                           zFract="0.25102361"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77564"
                           xFract="0.14288808"
                           y3="5.73997"
                           yFract="0.63989035"
                           z3="7.92933"
                           zFract="0.35049811"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08798"
                           xFract="0.14292452"
                           y3="8.02374"
                           yFract="0.89448443"
                           z3="8.03785"
                           zFract="0.34801387"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43153"
                           xFract="0.3962155"
                           y3="5.80125"
                           yFract="0.64672183"
                           z3="8.05274"
                           zFract="0.3485509"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67561"
                           xFract="0.39339253"
                           y3="8.01769"
                           yFract="0.89380998"
                           z3="8.22674"
                           zFract="0.34946342"/>
                     <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="6.21214"
                           xFract="0.56621092"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.69408"
                           zFract="0.24951728"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5062"
                           xFract="0.56661051"
                           y3="2.86277"
                           yFract="0.31914085"
                           z3="5.8711"
                           zFract="0.25037959"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8037"
                           xFract="0.81773019"
                           y3="0.59922"
                           yFract="0.06680089"
                           z3="5.83481"
                           zFract="0.24870496"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08742"
                           xFract="0.81517002"
                           y3="2.87993"
                           yFract="0.32105384"
                           z3="6.01356"
                           zFract="0.24961972"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40706"
                           xFract="0.64283109"
                           y3="1.31762"
                           yFract="0.14688793"
                           z3="7.85279"
                           zFract="0.3466821"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70314"
                           xFract="0.64633188"
                           y3="3.5107"
                           yFract="0.39137191"
                           z3="8.05043"
                           zFract="0.34859821"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9850"
                           xFract="0.89266284"
                           y3="1.30616"
                           yFract="0.14561037"
                           z3="7.96235"
                           zFract="0.34442827"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26948"
                           xFract="0.89453366"
                           y3="3.5084"
                           yFract="0.39111551"
                           z3="8.18395"
                           zFract="0.34749226"/>
                     <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="8.81491"
                           xFract="0.56837292"
                           y3="5.10914"
                           yFract="0.56956559"
                           z3="6.01694"
                           zFract="0.2497279"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09775"
                           xFract="0.56799779"
                           y3="7.34897"
                           yFract="0.81926125"
                           z3="6.21601"
                           zFract="0.25167156"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39536"
                           xFract="0.8184373"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="6.14148"
                           zFract="0.24817283"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68223"
                           xFract="0.81807579"
                           y3="7.34446"
                           yFract="0.81875847"
                           z3="6.35206"
                           zFract="0.25063624"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99696"
                           xFract="0.64520004"
                           y3="5.78327"
                           yFract="0.64471742"
                           z3="8.21417"
                           zFract="0.3487897"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25981"
                           xFract="0.64309472"
                           y3="8.01946"
                           yFract="0.8940073"
                           z3="8.37924"
                           zFract="0.34919404"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55861"
                           xFract="0.89295401"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.32718"
                           zFract="0.34673042"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85473"
                           xFract="0.89323121"
                           y3="8.03207"
                           yFract="0.89541305"
                           z3="8.56704"
                           zFract="0.35054"/>
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                           x3="4.84746"
                           xFract="0.06769168"
                           y3="7.21912"
                           yFract="0.8047856"
                           z3="10.02276"
                           zFract="0.4465249"/>
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                           x3="3.11449"
                           xFract="0.27089289"
                           y3="0.54326"
                           yFract="0.06056248"
                           z3="9.66458"
                           zFract="0.44578679"/>
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                           xFract="0.48547402"
                           y3="4.2670"
                           yFract="0.47568404"
                           z3="10.07751"
                           zFract="0.44645915"/>
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                           x3="6.78563"
                           xFract="0.64888785"
                           y3="0.12681"
                           yFract="0.01413675"
                           z3="9.90086"
                           zFract="0.44702969"/>
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                           x3="11.35129"
                           xFract="0.82729319"
                           y3="4.86167"
                           yFract="0.5419777"
                           z3="10.31745"
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                           xFract="0.21679883"
                           y3="4.14964"
                           yFract="0.46260078"
                           z3="8.73247"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.88">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.06051"
                           xFract="0.0693694"
                           y3="0.59686"
                           yFract="0.0665378"
                           z3="5.35612"
                           zFract="0.24848193"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34427"
                           xFract="0.06791428"
                           y3="2.85774"
                           yFract="0.3185801"
                           z3="5.52364"
                           zFract="0.2489002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64582"
                           xFract="0.31813658"
                           y3="0.6174"
                           yFract="0.06882759"
                           z3="5.52069"
                           zFract="0.24874709"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95636"
                           xFract="0.32111709"
                           y3="2.84502"
                           yFract="0.31716208"
                           z3="5.69096"
                           zFract="0.2492733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1836"
                           xFract="0.13861301"
                           y3="1.30492"
                           yFract="0.14547214"
                           z3="7.52583"
                           zFract="0.34635964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50677"
                           xFract="0.14339304"
                           y3="3.52212"
                           yFract="0.39264501"
                           z3="7.67043"
                           zFract="0.34565648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79342"
                           xFract="0.39189516"
                           y3="1.28682"
                           yFract="0.14345436"
                           z3="7.73983"
                           zFract="0.34894921"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06341"
                           xFract="0.39030066"
                           y3="3.52624"
                           yFract="0.39310431"
                           z3="7.95833"
                           zFract="0.35184675"/>
                     <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"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63088"
                           xFract="0.0667924"
                           y3="5.11758"
                           yFract="0.57050647"
                           z3="5.66952"
                           zFract="0.24829168"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91002"
                           xFract="0.06758839"
                           y3="7.32988"
                           yFract="0.8171331"
                           z3="5.87037"
                           zFract="0.25037591"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22825"
                           xFract="0.31808531"
                           y3="5.11363"
                           yFract="0.57006613"
                           z3="5.85027"
                           zFract="0.24932582"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50707"
                           xFract="0.31810125"
                           y3="7.33942"
                           yFract="0.81819661"
                           z3="6.03903"
                           zFract="0.25081841"/>
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                           id="a29"
                           x3="4.77791"
                           xFract="0.14291038"
                           y3="5.74352"
                           yFract="0.6402861"
                           z3="7.93263"
                           zFract="0.35064123"/>
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                           id="a30"
                           x3="6.08719"
                           xFract="0.14277208"
                           y3="8.02511"
                           yFract="0.89463716"
                           z3="8.03426"
                           zFract="0.34784459"/>
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                           x3="7.42639"
                           xFract="0.39600296"
                           y3="5.79613"
                           yFract="0.64615105"
                           z3="8.05277"
                           zFract="0.34857569"/>
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                           id="a32"
                           x3="8.67785"
                           xFract="0.39354464"
                           y3="8.01885"
                           yFract="0.89393929"
                           z3="8.22448"
                           zFract="0.34934846"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.99343285"
                           y3="4.42622"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
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                           y3="3.75345"
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                           zFract="0.05000401"/>
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                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           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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                           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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                           xFract="0.06950728"
                           y3="0.59617"
                           yFract="0.06646088"
                           z3="5.35613"
                           zFract="0.24848058"/>
                     <atom elementType="Cu"
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                           xFract="0.06792234"
                           y3="2.8585"
                           yFract="0.31866483"
                           z3="5.52572"
                           zFract="0.2489955"/>
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                           x3="3.64609"
                           xFract="0.31815101"
                           y3="0.61761"
                           yFract="0.068851"
                           z3="5.51925"
                           zFract="0.24867806"/>
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                           xFract="0.32104698"
                           y3="2.84489"
                           yFract="0.31714759"
                           z3="5.69163"
                           zFract="0.24930742"/>
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                           y3="1.30669"
                           yFract="0.14566946"
                           z3="7.52372"
                           zFract="0.34625633"/>
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                           xFract="0.1431587"
                           y3="3.52023"
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                           z3="7.6693"
                           zFract="0.34561648"/>
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                           xFract="0.39204714"
                           y3="1.28652"
                           yFract="0.14342091"
                           z3="7.73915"
                           zFract="0.34891361"/>
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                           y3="3.52513"
                           yFract="0.39298057"
                           z3="7.95594"
                           zFract="0.35173496"/>
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                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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="3.63054"
                           xFract="0.0667973"
                           y3="5.1169"
                           yFract="0.57043067"
                           z3="5.66983"
                           zFract="0.24830841"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9096"
                           xFract="0.06761387"
                           y3="7.32869"
                           yFract="0.81700044"
                           z3="5.87002"
                           zFract="0.25036261"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22797"
                           xFract="0.31806213"
                           y3="5.11356"
                           yFract="0.57005833"
                           z3="5.84962"
                           zFract="0.2492961"/>
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                           id="a28"
                           x3="7.50764"
                           xFract="0.31823464"
                           y3="7.33801"
                           yFract="0.81803943"
                           z3="6.03896"
                           zFract="0.25081582"/>
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                           xFract="0.14291212"
                           y3="5.74603"
                           yFract="0.64056592"
                           z3="7.93293"
                           zFract="0.35064697"/>
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                           xFract="0.14282444"
                           y3="8.02549"
                           yFract="0.89467952"
                           z3="8.03253"
                           zFract="0.34776019"/>
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                           xFract="0.395762"
                           y3="5.7961"
                           yFract="0.64614771"
                           z3="8.05052"
                           zFract="0.3484769"/>
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                           xFract="0.39356077"
                           y3="8.01755"
                           yFract="0.89379437"
                           z3="8.2220"
                           zFract="0.34923537"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
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                           z3="4.1228"
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                           y3="0.61717"
                           yFract="0.06880195"
                           z3="5.69298"
                           zFract="0.24945716"/>
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                           xFract="0.56620709"
                           y3="2.86624"
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                           z3="5.86756"
                           zFract="0.25021317"/>
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                           xFract="0.81770905"
                           y3="0.60115"
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                           zFract="0.24863693"/>
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                           y3="2.87746"
                           yFract="0.32077849"
                           z3="6.00705"
                           zFract="0.24930917"/>
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                           yFract="0.14723463"
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                           zFract="0.3468182"/>
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                           yFract="0.14531495"
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                           zFract="0.34424808"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
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               <molecule id="calculation.position.90">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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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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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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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="1.06235"
                           xFract="0.06961612"
                           y3="0.59562"
                           yFract="0.06639956"
                           z3="5.35614"
                           zFract="0.24847963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34521"
                           xFract="0.06792962"
                           y3="2.8591"
                           yFract="0.31873172"
                           z3="5.52735"
                           zFract="0.24907014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6463"
                           xFract="0.31816187"
                           y3="0.61778"
                           yFract="0.06886995"
                           z3="5.51811"
                           zFract="0.24862342"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95493"
                           xFract="0.32099108"
                           y3="2.8448"
                           yFract="0.31713756"
                           z3="5.69215"
                           zFract="0.2493339"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18414"
                           xFract="0.13849029"
                           y3="1.30807"
                           yFract="0.1458233"
                           z3="7.52206"
                           zFract="0.34617506"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5005"
                           xFract="0.14297465"
                           y3="3.51874"
                           yFract="0.39226821"
                           z3="7.6684"
                           zFract="0.3455845"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79591"
                           xFract="0.39216584"
                           y3="1.28628"
                           yFract="0.14339416"
                           z3="7.73862"
                           zFract="0.34888588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0640"
                           xFract="0.3904682"
                           y3="3.52425"
                           yFract="0.39288246"
                           z3="7.95407"
                           zFract="0.35164751"/>
                     <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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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63028"
                           xFract="0.06680215"
                           y3="5.11636"
                           yFract="0.57037047"
                           z3="5.67007"
                           zFract="0.24832138"/>
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                           id="a26"
                           x3="4.90926"
                           xFract="0.06763265"
                           y3="7.32776"
                           yFract="0.81689676"
                           z3="5.86975"
                           zFract="0.25035241"/>
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                           id="a27"
                           x3="6.22776"
                           xFract="0.3180446"
                           y3="5.11351"
                           yFract="0.57005275"
                           z3="5.8491"
                           zFract="0.24927227"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50809"
                           xFract="0.31833923"
                           y3="7.33691"
                           yFract="0.8179168"
                           z3="6.03891"
                           zFract="0.250814"/>
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                           id="a29"
                           x3="4.78052"
                           xFract="0.14291389"
                           y3="5.7480"
                           yFract="0.64078553"
                           z3="7.93316"
                           zFract="0.3506512"/>
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                           x3="6.08855"
                           xFract="0.14286634"
                           y3="8.02578"
                           yFract="0.89471185"
                           z3="8.03116"
                           zFract="0.34769338"/>
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                           x3="7.42192"
                           xFract="0.39557421"
                           y3="5.79607"
                           yFract="0.64614436"
                           z3="8.04875"
                           zFract="0.34839915"/>
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                           xFract="0.39357447"
                           y3="8.01652"
                           yFract="0.89367954"
                           z3="8.22005"
                           zFract="0.34914645"/>
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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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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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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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                           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="6.21538"
                           xFract="0.56653855"
                           y3="0.6171"
                           yFract="0.06879415"
                           z3="5.69298"
                           zFract="0.2494565"/>
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                           id="a42"
                           x3="7.50451"
                           xFract="0.56622002"
                           y3="2.86686"
                           yFract="0.3195968"
                           z3="5.86637"
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
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               <molecule id="calculation.position.92">
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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"
                           id="a9"
                           x3="1.06431"
                           xFract="0.06984557"
                           y3="0.5949"
                           yFract="0.0663193"
                           z3="5.35258"
                           zFract="0.24830733"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34351"
                           xFract="0.06780916"
                           y3="2.85831"
                           yFract="0.31864365"
                           z3="5.52527"
                           zFract="0.2489783"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64759"
                           xFract="0.31825603"
                           y3="0.61833"
                           yFract="0.06893127"
                           z3="5.51612"
                           zFract="0.24852495"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95165"
                           xFract="0.32067902"
                           y3="2.84471"
                           yFract="0.31712752"
                           z3="5.69099"
                           zFract="0.24928882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18372"
                           xFract="0.1384608"
                           y3="1.30787"
                           yFract="0.145801"
                           z3="7.52253"
                           zFract="0.34619877"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50315"
                           xFract="0.14316861"
                           y3="3.51986"
                           yFract="0.39239307"
                           z3="7.67095"
                           zFract="0.34569521"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79604"
                           xFract="0.39234944"
                           y3="1.2832"
                           yFract="0.1430508"
                           z3="7.73836"
                           zFract="0.34887839"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06306"
                           xFract="0.39029681"
                           y3="3.5257"
                           yFract="0.39304411"
                           z3="7.94981"
                           zFract="0.35144695"/>
                     <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"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63149"
                           xFract="0.06692633"
                           y3="5.11623"
                           yFract="0.57035598"
                           z3="5.67086"
                           zFract="0.24835535"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90875"
                           xFract="0.06744897"
                           y3="7.33018"
                           yFract="0.81716654"
                           z3="5.86626"
                           zFract="0.25018529"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22643"
                           xFract="0.31805376"
                           y3="5.11103"
                           yFract="0.56977628"
                           z3="5.84712"
                           zFract="0.24918689"/>
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                           id="a28"
                           x3="7.50725"
                           xFract="0.31828135"
                           y3="7.33649"
                           yFract="0.81786998"
                           z3="6.03845"
                           zFract="0.25079544"/>
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                           x3="4.78076"
                           xFract="0.14293598"
                           y3="5.74802"
                           yFract="0.64078776"
                           z3="7.93118"
                           zFract="0.35055712"/>
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                           xFract="0.1429006"
                           y3="8.02619"
                           yFract="0.89475755"
                           z3="8.03139"
                           zFract="0.34770184"/>
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                           x3="7.42008"
                           xFract="0.39545743"
                           y3="5.79497"
                           yFract="0.64602173"
                           z3="8.04577"
                           zFract="0.34826579"/>
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                           x3="8.67358"
                           xFract="0.39329293"
                           y3="8.01595"
                           yFract="0.893616"
                           z3="8.21627"
                           zFract="0.34897853"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <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="6.21551"
                           xFract="0.56649448"
                           y3="0.61812"
                           yFract="0.06890786"
                           z3="5.69296"
                           zFract="0.24945348"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50625"
                           xFract="0.56658147"
                           y3="2.86338"
                           yFract="0.31920885"
                           z3="5.86319"
                           zFract="0.25000547"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80595"
                           xFract="0.81783995"
                           y3="0.60116"
                           yFract="0.06701716"
                           z3="5.83186"
                           zFract="0.24855613"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09382"
                           xFract="0.81596748"
                           y3="2.87671"
                           yFract="0.32069488"
                           z3="6.00493"
                           zFract="0.24919973"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4051"
                           xFract="0.64259553"
                           y3="1.31845"
                           yFract="0.14698046"
                           z3="7.8543"
                           zFract="0.34675757"/>
                     <atom elementType="Cu"
                           id="a46"
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                           xFract="0.6465837"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
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               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06525"
                           xFract="0.06993921"
                           y3="0.59485"
                           yFract="0.06631372"
                           z3="5.35171"
                           zFract="0.24826368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3429"
                           xFract="0.06776686"
                           y3="2.85801"
                           yFract="0.3186102"
                           z3="5.52512"
                           zFract="0.24897349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6474"
                           xFract="0.31823377"
                           y3="0.6184"
                           yFract="0.06893907"
                           z3="5.51699"
                           zFract="0.24856641"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95107"
                           xFract="0.32068515"
                           y3="2.84359"
                           yFract="0.31700267"
                           z3="5.68985"
                           zFract="0.24923862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18414"
                           xFract="0.13844753"
                           y3="1.30884"
                           yFract="0.14590914"
                           z3="7.52266"
                           zFract="0.34620207"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50433"
                           xFract="0.14328656"
                           y3="3.51979"
                           yFract="0.39238527"
                           z3="7.67132"
                           zFract="0.34570937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79413"
                           xFract="0.39221257"
                           y3="1.28234"
                           yFract="0.14295493"
                           z3="7.73858"
                           zFract="0.34889571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06572"
                           xFract="0.39060725"
                           y3="3.52474"
                           yFract="0.39293709"
                           z3="7.94615"
                           zFract="0.35126831"/>
                     <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="3.63093"
                           xFract="0.06686665"
                           y3="5.11633"
                           yFract="0.57036713"
                           z3="5.67039"
                           zFract="0.24833464"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91024"
                           xFract="0.06749526"
                           y3="7.33194"
                           yFract="0.81736275"
                           z3="5.86564"
                           zFract="0.25014882"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22645"
                           xFract="0.31811955"
                           y3="5.10988"
                           yFract="0.56964808"
                           z3="5.84521"
                           zFract="0.2490987"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50641"
                           xFract="0.3181785"
                           y3="7.33688"
                           yFract="0.81791346"
                           z3="6.03673"
                           zFract="0.25071611"/>
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                           id="a29"
                           x3="4.7791"
                           xFract="0.14256394"
                           y3="5.75183"
                           yFract="0.6412125"
                           z3="7.92671"
                           zFract="0.35034479"/>
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                           id="a30"
                           x3="6.08768"
                           xFract="0.14279557"
                           y3="8.02554"
                           yFract="0.89468509"
                           z3="8.03124"
                           zFract="0.34770007"/>
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                           id="a31"
                           x3="7.42179"
                           xFract="0.39565771"
                           y3="5.79434"
                           yFract="0.6459515"
                           z3="8.0454"
                           zFract="0.34824446"/>
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                           id="a32"
                           x3="8.67304"
                           xFract="0.39326794"
                           y3="8.01546"
                           yFract="0.89356138"
                           z3="8.21416"
                           zFract="0.34888142"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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"
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21586"
                           xFract="0.56651609"
                           y3="0.61834"
                           yFract="0.06893238"
                           z3="5.69215"
                           zFract="0.24941391"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50495"
                           xFract="0.56660296"
                           y3="2.86073"
                           yFract="0.31891343"
                           z3="5.86185"
                           zFract="0.24995047"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80621"
                           xFract="0.81789285"
                           y3="0.60066"
                           yFract="0.06696142"
                           z3="5.83191"
                           zFract="0.24855857"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09402"
                           xFract="0.81601402"
                           y3="2.87622"
                           yFract="0.32064025"
                           z3="6.00362"
                           zFract="0.2491382"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40628"
                           xFract="0.64272626"
                           y3="1.31815"
                           yFract="0.14694702"
                           z3="7.85165"
                           zFract="0.34662972"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70375"
                           xFract="0.64669849"
                           y3="3.50516"
                           yFract="0.39075432"
                           z3="8.02543"
                           zFract="0.34742696"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98755"
                           xFract="0.89318532"
                           y3="1.30119"
                           yFract="0.14505632"
                           z3="7.95405"
                           zFract="0.34403787"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26356"
                           xFract="0.89392475"
                           y3="3.50906"
                           yFract="0.39118909"
                           z3="8.18436"
                           zFract="0.34752757"/>
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                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06542"
                           xFract="0.0699251"
                           y3="0.5954"
                           yFract="0.06637504"
                           z3="5.35267"
                           zFract="0.24830753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34357"
                           xFract="0.06782718"
                           y3="2.85809"
                           yFract="0.31861912"
                           z3="5.52614"
                           zFract="0.24901951"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64711"
                           xFract="0.31824184"
                           y3="0.61775"
                           yFract="0.06886661"
                           z3="5.51769"
                           zFract="0.24860133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95072"
                           xFract="0.32070407"
                           y3="2.84264"
                           yFract="0.31689676"
                           z3="5.68949"
                           zFract="0.24922424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18377"
                           xFract="0.1383429"
                           y3="1.31008"
                           yFract="0.14604737"
                           z3="7.52212"
                           zFract="0.3461756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50709"
                           xFract="0.14349783"
                           y3="3.52079"
                           yFract="0.39249674"
                           z3="7.67156"
                           zFract="0.34571105"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79371"
                           xFract="0.39213254"
                           y3="1.28305"
                           yFract="0.14303408"
                           z3="7.73867"
                           zFract="0.34889998"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06516"
                           xFract="0.39051702"
                           y3="3.52539"
                           yFract="0.39300955"
                           z3="7.94392"
                           zFract="0.35116369"/>
                     <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="3.63045"
                           xFract="0.06681803"
                           y3="5.11637"
                           yFract="0.57037158"
                           z3="5.66909"
                           zFract="0.24827466"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91131"
                           xFract="0.06757704"
                           y3="7.33233"
                           yFract="0.81740622"
                           z3="5.86467"
                           zFract="0.25009935"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22672"
                           xFract="0.31815398"
                           y3="5.10973"
                           yFract="0.56963136"
                           z3="5.84416"
                           zFract="0.24904866"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50604"
                           xFract="0.31814218"
                           y3="7.33689"
                           yFract="0.81791457"
                           z3="6.03591"
                           zFract="0.2506785"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77863"
                           xFract="0.14251462"
                           y3="5.7519"
                           yFract="0.6412203"
                           z3="7.92223"
                           zFract="0.3501348"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08835"
                           xFract="0.14284478"
                           y3="8.02582"
                           yFract="0.89471631"
                           z3="8.02959"
                           zFract="0.34761987"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42324"
                           xFract="0.3958373"
                           y3="5.79363"
                           yFract="0.64587235"
                           z3="8.04517"
                           zFract="0.34823062"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67292"
                           xFract="0.3933413"
                           y3="8.01393"
                           yFract="0.89339081"
                           z3="8.21316"
                           zFract="0.34883717"/>
                     <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="6.21525"
                           xFract="0.5665693"
                           y3="0.61632"
                           yFract="0.06870719"
                           z3="5.69137"
                           zFract="0.24938226"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50424"
                           xFract="0.56653766"
                           y3="2.86067"
                           yFract="0.31890674"
                           z3="5.86026"
                           zFract="0.24987765"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80653"
                           xFract="0.81796988"
                           y3="0.59983"
                           yFract="0.06686889"
                           z3="5.83121"
                           zFract="0.24852603"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09299"
                           xFract="0.81590724"
                           y3="2.87635"
                           yFract="0.32065474"
                           z3="6.0033"
                           zFract="0.24912587"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40637"
                           xFract="0.64284213"
                           y3="1.31622"
                           yFract="0.14673186"
                           z3="7.85109"
                           zFract="0.34660628"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70572"
                           xFract="0.64696277"
                           y3="3.50383"
                           yFract="0.39060605"
                           z3="8.02366"
                           zFract="0.34734004"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98798"
                           xFract="0.89314526"
                           y3="1.30266"
                           yFract="0.14522019"
                           z3="7.9534"
                           zFract="0.34400353"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26572"
                           xFract="0.89412022"
                           y3="3.5093"
                           yFract="0.39121584"
                           z3="8.18445"
                           zFract="0.34752518"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
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                  <formula concise="HBr5Cu64">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31682987"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.98">
                  <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="1.0651"
                           xFract="0.06985863"
                           y3="0.59604"
                           yFract="0.06644638"
                           z3="5.35263"
                           zFract="0.2483055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34428"
                           xFract="0.06788082"
                           y3="2.85836"
                           yFract="0.31864922"
                           z3="5.52649"
                           zFract="0.24903352"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64699"
                           xFract="0.31827133"
                           y3="0.61701"
                           yFract="0.06878411"
                           z3="5.51747"
                           zFract="0.24859254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95086"
                           xFract="0.32074925"
                           y3="2.84207"
                           yFract="0.31683322"
                           z3="5.6892"
                           zFract="0.24921111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18497"
                           xFract="0.13848389"
                           y3="1.30963"
                           yFract="0.14599721"
                           z3="7.5240"
                           zFract="0.34626153"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50696"
                           xFract="0.14347138"
                           y3="3.52104"
                           yFract="0.39252461"
                           z3="7.67091"
                           zFract="0.34568036"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7938"
                           xFract="0.39211514"
                           y3="1.28352"
                           yFract="0.14308647"
                           z3="7.73861"
                           zFract="0.3488961"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06542"
                           xFract="0.39051772"
                           y3="3.52583"
                           yFract="0.3930586"
                           z3="7.94347"
                           zFract="0.35114099"/>
                     <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="3.63053"
                           xFract="0.06682299"
                           y3="5.11642"
                           yFract="0.57037716"
                           z3="5.66798"
                           zFract="0.24822201"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91101"
                           xFract="0.06756914"
                           y3="7.33195"
                           yFract="0.81736386"
                           z3="5.86386"
                           zFract="0.25006265"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22686"
                           xFract="0.31814974"
                           y3="5.11005"
                           yFract="0.56966703"
                           z3="5.84372"
                           zFract="0.24902698"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50618"
                           xFract="0.31817403"
                           y3="7.33656"
                           yFract="0.81787778"
                           z3="6.03584"
                           zFract="0.25067535"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77987"
                           xFract="0.1426617"
                           y3="5.75141"
                           yFract="0.64116568"
                           z3="7.92092"
                           zFract="0.35007027"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08893"
                           xFract="0.14287253"
                           y3="8.02633"
                           yFract="0.89477316"
                           z3="8.02891"
                           zFract="0.34758528"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42289"
                           xFract="0.39586844"
                           y3="5.79246"
                           yFract="0.64574192"
                           z3="8.04535"
                           zFract="0.34824207"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67307"
                           xFract="0.39337857"
                           y3="8.01352"
                           yFract="0.89334511"
                           z3="8.21388"
                           zFract="0.34887137"/>
                     <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="6.21449"
                           xFract="0.56656636"
                           y3="0.61505"
                           yFract="0.06856561"
                           z3="5.69105"
                           zFract="0.24937149"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50416"
                           xFract="0.56652049"
                           y3="2.86084"
                           yFract="0.31892569"
                           z3="5.86006"
                           zFract="0.24986817"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80664"
                           xFract="0.81797273"
                           y3="0.59997"
                           yFract="0.0668845"
                           z3="5.83069"
                           zFract="0.24850096"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09281"
                           xFract="0.81587762"
                           y3="2.87657"
                           yFract="0.32067927"
                           z3="6.00313"
                           zFract="0.24911801"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40597"
                           xFract="0.64279347"
                           y3="1.3164"
                           yFract="0.14675193"
                           z3="7.85039"
                           zFract="0.34657412"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70566"
                           xFract="0.64694698"
                           y3="3.50401"
                           yFract="0.39062611"
                           z3="8.02427"
                           zFract="0.34736867"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98841"
                           xFract="0.89316405"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.95355"
                           zFract="0.34400868"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26652"
                           xFract="0.89421754"
                           y3="3.50894"
                           yFract="0.39117571"
                           z3="8.18423"
                           zFract="0.3475131"/>
                     <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"
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
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                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.100">
                  <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="1.06516"
                           xFract="0.06984999"
                           y3="0.5963"
                           yFract="0.06647537"
                           z3="5.35256"
                           zFract="0.24830159"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34437"
                           xFract="0.06792728"
                           y3="2.85768"
                           yFract="0.31857342"
                           z3="5.52642"
                           zFract="0.24903109"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64644"
                           xFract="0.3182426"
                           y3="0.61657"
                           yFract="0.06873506"
                           z3="5.51735"
                           zFract="0.24858921"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95128"
                           xFract="0.32079541"
                           y3="2.84197"
                           yFract="0.31682207"
                           z3="5.6892"
                           zFract="0.24921007"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18592"
                           xFract="0.13860682"
                           y3="1.30907"
                           yFract="0.14593478"
                           z3="7.52513"
                           zFract="0.34631301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50637"
                           xFract="0.1434049"
                           y3="3.52121"
                           yFract="0.39254357"
                           z3="7.67041"
                           zFract="0.34565821"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79428"
                           xFract="0.39215821"
                           y3="1.28358"
                           yFract="0.14309316"
                           z3="7.73822"
                           zFract="0.34887623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06575"
                           xFract="0.3905896"
                           y3="3.52511"
                           yFract="0.39297834"
                           z3="7.94369"
                           zFract="0.35115161"/>
                     <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="3.63087"
                           xFract="0.06685918"
                           y3="5.11636"
                           yFract="0.57037047"
                           z3="5.66774"
                           zFract="0.24820982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91017"
                           xFract="0.06749516"
                           y3="7.33182"
                           yFract="0.81734937"
                           z3="5.86397"
                           zFract="0.25007048"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2269"
                           xFract="0.31815305"
                           y3="5.11006"
                           yFract="0.56966815"
                           z3="5.84348"
                           zFract="0.24901553"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50647"
                           xFract="0.31822428"
                           y3="7.33616"
                           yFract="0.81783319"
                           z3="6.03643"
                           zFract="0.250703"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78073"
                           xFract="0.14276371"
                           y3="5.75107"
                           yFract="0.64112777"
                           z3="7.92118"
                           zFract="0.35008062"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08915"
                           xFract="0.14287769"
                           y3="8.02662"
                           yFract="0.89480549"
                           z3="8.02841"
                           zFract="0.34756059"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42259"
                           xFract="0.39587109"
                           y3="5.79189"
                           yFract="0.64567838"
                           z3="8.04557"
                           zFract="0.34825426"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6736"
                           xFract="0.39348422"
                           y3="8.01254"
                           yFract="0.89323586"
                           z3="8.21393"
                           zFract="0.34887383"/>
                     <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="6.21434"
                           xFract="0.56654853"
                           y3="0.61511"
                           yFract="0.0685723"
                           z3="5.69107"
                           zFract="0.24937277"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50426"
                           xFract="0.56654348"
                           y3="2.8606"
                           yFract="0.31889894"
                           z3="5.86062"
                           zFract="0.24989468"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80651"
                           xFract="0.81793629"
                           y3="0.6004"
                           yFract="0.06693243"
                           z3="5.83091"
                           zFract="0.24851099"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09317"
                           xFract="0.81591353"
                           y3="2.87655"
                           yFract="0.32067704"
                           z3="6.0033"
                           zFract="0.24912502"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40553"
                           xFract="0.64272039"
                           y3="1.31695"
                           yFract="0.14681324"
                           z3="7.85021"
                           zFract="0.34656599"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70488"
                           xFract="0.64685214"
                           y3="3.50436"
                           yFract="0.39066513"
                           z3="8.02587"
                           zFract="0.34744578"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98862"
                           xFract="0.89320268"
                           y3="1.30274"
                           yFract="0.14522911"
                           z3="7.95394"
                           zFract="0.34402701"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26645"
                           xFract="0.89425409"
                           y3="3.50816"
                           yFract="0.39108876"
                           z3="8.18402"
                           zFract="0.3475047"/>
                     <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="8.81613"
                           xFract="0.56861802"
                           y3="5.10685"
                           yFract="0.5693103"
                           z3="6.00906"
                           zFract="0.24935667"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09613"
                           xFract="0.56788396"
                           y3="7.3482"
                           yFract="0.81917541"
                           z3="6.20701"
                           zFract="0.25125317"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39234"
                           xFract="0.81797156"
                           y3="5.10099"
                           yFract="0.56865703"
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                  <formula concise="HBr5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           z3="5.51742"
                           zFract="0.24859474"/>
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                           yFract="0.31682987"
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                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.102">
                  <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="1.06519"
                           xFract="0.06985456"
                           y3="0.59627"
                           yFract="0.06647202"
                           z3="5.3527"
                           zFract="0.24830816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34438"
                           xFract="0.06795879"
                           y3="2.85713"
                           yFract="0.3185121"
                           z3="5.52635"
                           zFract="0.24902868"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64606"
                           xFract="0.31822253"
                           y3="0.61627"
                           yFract="0.06870162"
                           z3="5.5174"
                           zFract="0.24859316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95139"
                           xFract="0.32080326"
                           y3="2.84202"
                           yFract="0.31682764"
                           z3="5.68919"
                           zFract="0.2492092"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18635"
                           xFract="0.13866282"
                           y3="1.30881"
                           yFract="0.1459058"
                           z3="7.52534"
                           zFract="0.3463221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50612"
                           xFract="0.14337741"
                           y3="3.52127"
                           yFract="0.39255026"
                           z3="7.67002"
                           zFract="0.34564044"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79454"
                           xFract="0.39219722"
                           y3="1.28333"
                           yFract="0.14306529"
                           z3="7.73788"
                           zFract="0.34885987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06536"
                           xFract="0.390588"
                           y3="3.52446"
                           yFract="0.39290588"
                           z3="7.94376"
                           zFract="0.35115712"/>
                     <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="3.63115"
                           xFract="0.06689902"
                           y3="5.11613"
                           yFract="0.57034483"
                           z3="5.66779"
                           zFract="0.24821175"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9098"
                           xFract="0.06745551"
                           y3="7.33189"
                           yFract="0.81735717"
                           z3="5.86414"
                           zFract="0.25007945"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22699"
                           xFract="0.31816453"
                           y3="5.11001"
                           yFract="0.56966257"
                           z3="5.84345"
                           zFract="0.24901394"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50641"
                           xFract="0.31823458"
                           y3="7.33587"
                           yFract="0.81780086"
                           z3="6.0367"
                           zFract="0.25071638"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7810"
                           xFract="0.14280369"
                           y3="5.75082"
                           yFract="0.6410999"
                           z3="7.92155"
                           zFract="0.3500977"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0892"
                           xFract="0.14287808"
                           y3="8.0267"
                           yFract="0.89481441"
                           z3="8.0281"
                           zFract="0.34754569"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42248"
                           xFract="0.3958438"
                           y3="5.79219"
                           yFract="0.64571182"
                           z3="8.04525"
                           zFract="0.34823899"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67405"
                           xFract="0.39355548"
                           y3="8.01204"
                           yFract="0.89318012"
                           z3="8.21398"
                           zFract="0.34887573"/>
                     <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="6.21436"
                           xFract="0.5665438"
                           y3="0.61523"
                           yFract="0.06858568"
                           z3="5.69105"
                           zFract="0.24937156"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50454"
                           xFract="0.56657166"
                           y3="2.86058"
                           yFract="0.31889671"
                           z3="5.86097"
                           zFract="0.24991041"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8064"
                           xFract="0.81791122"
                           y3="0.60066"
                           yFract="0.06696142"
                           z3="5.83123"
                           zFract="0.24852596"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09328"
                           xFract="0.81592306"
                           y3="2.87657"
                           yFract="0.32067927"
                           z3="6.00378"
                           zFract="0.2491473"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40534"
                           xFract="0.64271036"
                           y3="1.3168"
                           yFract="0.14679652"
                           z3="7.85055"
                           zFract="0.34658282"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70505"
                           xFract="0.64688523"
                           y3="3.50406"
                           yFract="0.39063169"
                           z3="8.02657"
                           zFract="0.3474788"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98865"
                           xFract="0.89321335"
                           y3="1.3026"
                           yFract="0.14521351"
                           z3="7.95428"
                           zFract="0.34404319"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26616"
                           xFract="0.89425882"
                           y3="3.50757"
                           yFract="0.39102298"
                           z3="8.18389"
                           zFract="0.34750039"/>
                     <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="8.81634"
                           xFract="0.56866053"
                           y3="5.10645"
                           yFract="0.56926571"
                           z3="6.00916"
                           zFract="0.24936144"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0962"
                           xFract="0.56790072"
                           y3="7.34802"
                           yFract="0.81915534"
                           z3="6.20693"
                           zFract="0.2512495"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39255"
                           xFract="0.81798631"
                           y3="5.10109"
                           yFract="0.56866817"
                           z3="6.14282"
                           zFract="0.24823872"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68403"
                           xFract="0.81815649"
                           y3="7.34614"
                           yFract="0.81894576"
                           z3="6.34564"
                           zFract="0.25032554"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98406"
                           xFract="0.6439825"
                           y3="5.78274"
                           yFract="0.64465834"
                           z3="8.2086"
                           zFract="0.34856519"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25829"
                           xFract="0.64327321"
                           y3="8.0136"
                           yFract="0.89335402"
                           z3="8.36824"
                           zFract="0.34868956"/>
                     <atom elementType="Cu"
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                  <formula concise="HBr5Cu64">
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               <molecule id="calculation.position.103">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           zFract="0.24901977"/>
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                           zFract="0.24859635"/>
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                           zFract="0.24920161"/>
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                           yFract="0.3925235"
                           z3="7.66932"
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                           yFract="0.14300732"
                           z3="7.73741"
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                           yFract="0.39283118"
                           z3="7.94378"
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                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.104">
                  <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="1.06504"
                           xFract="0.06985783"
                           y3="0.59595"
                           yFract="0.06643635"
                           z3="5.35302"
                           zFract="0.24832421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3444"
                           xFract="0.06798682"
                           y3="2.85666"
                           yFract="0.31845971"
                           z3="5.52606"
                           zFract="0.24901573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64593"
                           xFract="0.31823717"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.51747"
                           zFract="0.24859766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95136"
                           xFract="0.32079592"
                           y3="2.8421"
                           yFract="0.31683656"
                           z3="5.68896"
                           zFract="0.2491983"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18643"
                           xFract="0.13869388"
                           y3="1.30839"
                           yFract="0.14585897"
                           z3="7.52521"
                           zFract="0.34631644"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50561"
                           xFract="0.14334699"
                           y3="3.52093"
                           yFract="0.39251235"
                           z3="7.66902"
                           zFract="0.34559533"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79461"
                           xFract="0.39224508"
                           y3="1.28259"
                           yFract="0.1429828"
                           z3="7.7372"
                           zFract="0.34882884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06454"
                           xFract="0.39056204"
                           y3="3.5235"
                           yFract="0.39279885"
                           z3="7.94379"
                           zFract="0.35116251"/>
                     <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="3.63148"
                           xFract="0.06695424"
                           y3="5.11571"
                           yFract="0.57029801"
                           z3="5.66802"
                           zFract="0.24822234"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90962"
                           xFract="0.06742533"
                           y3="7.33212"
                           yFract="0.81738281"
                           z3="5.86439"
                           zFract="0.25009137"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22714"
                           xFract="0.31818903"
                           y3="5.10983"
                           yFract="0.56964251"
                           z3="5.84354"
                           zFract="0.24901805"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50605"
                           xFract="0.31822089"
                           y3="7.33549"
                           yFract="0.8177585"
                           z3="6.03653"
                           zFract="0.25071004"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78103"
                           xFract="0.14282214"
                           y3="5.75054"
                           yFract="0.64106869"
                           z3="7.92202"
                           zFract="0.35012024"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08925"
                           xFract="0.14287792"
                           y3="8.02679"
                           yFract="0.89482444"
                           z3="8.02773"
                           zFract="0.34752795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42246"
                           xFract="0.39581465"
                           y3="5.79268"
                           yFract="0.64576645"
                           z3="8.04466"
                           zFract="0.34821041"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67474"
                           xFract="0.39363496"
                           y3="8.01181"
                           yFract="0.89315448"
                           z3="8.21426"
                           zFract="0.34888732"/>
                     <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="6.21433"
                           xFract="0.56653423"
                           y3="0.61535"
                           yFract="0.06859906"
                           z3="5.69094"
                           zFract="0.24936626"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50498"
                           xFract="0.56660586"
                           y3="2.86073"
                           yFract="0.31891343"
                           z3="5.86149"
                           zFract="0.24993341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80626"
                           xFract="0.81788713"
                           y3="0.60085"
                           yFract="0.0669826"
                           z3="5.83171"
                           zFract="0.24854868"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09314"
                           xFract="0.81591452"
                           y3="2.87648"
                           yFract="0.32066924"
                           z3="6.00436"
                           zFract="0.2491752"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40538"
                           xFract="0.64273477"
                           y3="1.31643"
                           yFract="0.14675527"
                           z3="7.85127"
                           zFract="0.34661727"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70542"
                           xFract="0.64695654"
                           y3="3.50342"
                           yFract="0.39056034"
                           z3="8.02759"
                           zFract="0.34752689"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98861"
                           xFract="0.89321893"
                           y3="1.30243"
                           yFract="0.14519455"
                           z3="7.95481"
                           zFract="0.34406858"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26567"
                           xFract="0.89425144"
                           y3="3.50685"
                           yFract="0.39094272"
                           z3="8.18351"
                           zFract="0.34748509"/>
                     <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="8.81669"
                           xFract="0.56871935"
                           y3="5.1060"
                           yFract="0.56921554"
                           z3="6.00923"
                           zFract="0.24936449"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09638"
                           xFract="0.56792256"
                           y3="7.34794"
                           yFract="0.81914642"
                           z3="6.20685"
                           zFract="0.25124534"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39289"
                           xFract="0.81803084"
                           y3="5.10088"
                           yFract="0.56864476"
                           z3="6.14282"
                           zFract="0.24823809"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68385"
                           xFract="0.81814076"
                           y3="7.34611"
                           yFract="0.81894241"
                           z3="6.34576"
                           zFract="0.25033177"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98385"
                           xFract="0.64397719"
                           y3="5.78247"
                           yFract="0.64462824"
                           z3="8.20845"
                           zFract="0.34855917"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25903"
                           xFract="0.6433775"
                           y3="8.01301"
                           yFract="0.89328825"
                           z3="8.36814"
                           zFract="0.3486837"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56189"
                           xFract="0.89359593"
                           y3="5.77502"
                           yFract="0.64379771"
                           z3="8.31956"
                           zFract="0.34637144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85296"
                           xFract="0.89313619"
                           y3="8.0307"
                           yFract="0.89526033"
                           z3="8.55843"
                           zFract="0.35014143"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.85849"
                           xFract="0.06873401"
                           y3="7.21955"
                           yFract="0.80483354"
                           z3="10.01813"
                           zFract="0.44627405"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.1083"
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                  <formula concise="HBr5Cu64">
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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="0.31682764"
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a68" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.106">
                  <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="1.06493"
                           xFract="0.06985608"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.35313"
                           zFract="0.24832998"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34438"
                           xFract="0.06799322"
                           y3="2.85651"
                           yFract="0.31844298"
                           z3="5.52586"
                           zFract="0.24900661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64602"
                           xFract="0.3182592"
                           y3="0.61554"
                           yFract="0.06862024"
                           z3="5.51746"
                           zFract="0.24859732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95138"
                           xFract="0.3208023"
                           y3="2.84202"
                           yFract="0.31682764"
                           z3="5.6888"
                           zFract="0.24919084"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18644"
                           xFract="0.13871095"
                           y3="1.3081"
                           yFract="0.14582664"
                           z3="7.52531"
                           zFract="0.34632161"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50535"
                           xFract="0.1433424"
                           y3="3.52056"
                           yFract="0.3924711"
                           z3="7.66854"
                           zFract="0.34557407"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79456"
                           xFract="0.39225969"
                           y3="1.28224"
                           yFract="0.14294378"
                           z3="7.73699"
                           zFract="0.34881967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06435"
                           xFract="0.39055978"
                           y3="3.52321"
                           yFract="0.39276653"
                           z3="7.94388"
                           zFract="0.35116778"/>
                     <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="3.63155"
                           xFract="0.0669649"
                           y3="5.11564"
                           yFract="0.5702902"
                           z3="5.66809"
                           zFract="0.24822556"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90962"
                           xFract="0.06742589"
                           y3="7.33211"
                           yFract="0.8173817"
                           z3="5.86446"
                           zFract="0.25009469"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22719"
                           xFract="0.31820052"
                           y3="5.10971"
                           yFract="0.56962913"
                           z3="5.84362"
                           zFract="0.24902188"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50597"
                           xFract="0.31821982"
                           y3="7.33537"
                           yFract="0.81774512"
                           z3="6.03633"
                           zFract="0.25070104"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78102"
                           xFract="0.14282895"
                           y3="5.7504"
                           yFract="0.64105308"
                           z3="7.92208"
                           zFract="0.35012333"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08934"
                           xFract="0.14288495"
                           y3="8.02682"
                           yFract="0.89482779"
                           z3="8.02768"
                           zFract="0.34752529"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42249"
                           xFract="0.39582422"
                           y3="5.79256"
                           yFract="0.64575307"
                           z3="8.0446"
                           zFract="0.3482077"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67492"
                           xFract="0.39365013"
                           y3="8.01185"
                           yFract="0.89315893"
                           z3="8.21449"
                           zFract="0.34889758"/>
                     <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="6.21437"
                           xFract="0.56653643"
                           y3="0.61538"
                           yFract="0.0686024"
                           z3="5.69096"
                           zFract="0.24936704"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5051"
                           xFract="0.56661413"
                           y3="2.86079"
                           yFract="0.31892012"
                           z3="5.86175"
                           zFract="0.24994522"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80624"
                           xFract="0.81788798"
                           y3="0.6008"
                           yFract="0.06697703"
                           z3="5.83186"
                           zFract="0.2485559"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09308"
                           xFract="0.81591483"
                           y3="2.87637"
                           yFract="0.32065697"
                           z3="6.00443"
                           zFract="0.24917886"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40537"
                           xFract="0.64274713"
                           y3="1.31619"
                           yFract="0.14672852"
                           z3="7.8517"
                           zFract="0.34663797"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70539"
                           xFract="0.64696752"
                           y3="3.50317"
                           yFract="0.39053247"
                           z3="8.02809"
                           zFract="0.34755097"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98858"
                           xFract="0.89322547"
                           y3="1.30226"
                           yFract="0.1451756"
                           z3="7.9550"
                           zFract="0.34407791"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26562"
                           xFract="0.89425271"
                           y3="3.50674"
                           yFract="0.39093045"
                           z3="8.18344"
                           zFract="0.34748212"/>
                     <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="8.81682"
                           xFract="0.56873969"
                           y3="5.10586"
                           yFract="0.56919993"
                           z3="6.00928"
                           zFract="0.2493667"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09647"
                           xFract="0.56793404"
                           y3="7.34789"
                           yFract="0.81914085"
                           z3="6.20685"
                           zFract="0.25124516"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39308"
                           xFract="0.81805864"
                           y3="5.10071"
                           yFract="0.56862581"
                           z3="6.14285"
                           zFract="0.24823924"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68384"
                           xFract="0.81814424"
                           y3="7.34603"
                           yFract="0.8189335"
                           z3="6.34584"
                           zFract="0.2503357"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98386"
                           xFract="0.64398649"
                           y3="5.78232"
                           yFract="0.64461152"
                           z3="8.20845"
                           zFract="0.3485594"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25936"
                           xFract="0.64342662"
                           y3="8.0127"
                           yFract="0.89325369"
                           z3="8.36815"
                           zFract="0.34868373"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56212"
                           xFract="0.89363316"
                           y3="5.77475"
                           yFract="0.64376761"
                           z3="8.3199"
                           zFract="0.34638726"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85298"
                           xFract="0.89314256"
                           y3="8.03062"
                           yFract="0.89525141"
                           z3="8.55851"
                           zFract="0.35014528"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.8593"
                           xFract="0.06880454"
                           y3="7.21969"
                           yFract="0.80484915"
                           z3="10.01824"
                           zFract="0.44627667"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.10963"
                           xFract="0.27276096"
                           y3="0.50116"
                           yFract="0.05586919"
                           z3="9.66162"
                           zFract="0.44573156"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.49901"
                           xFract="0.48944748"
                           y3="4.2398"
                           yFract="0.47265179"
                           z3="10.0627"
                           zFract="0.44573277"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="6.80902"
                           xFract="0.65275202"
                           y3="0.09794"
                           yFract="0.01091833"
                           z3="9.89437"
                           zFract="0.44670441"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="11.33997"
                           xFract="0.82461909"
                           y3="4.89012"
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                  <formula concise="HBr5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.31681315"
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                           z3="7.66845"
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBr5Cu64">
                     <atomArray count="1 5 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4466.463999999996</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="70">-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="70">-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="70">0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 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="70">-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 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">-96.59116734</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-96.54658808</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-96.57630759</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3069</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3621669E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06492"
                        xFract="0.06985733"
                        y3="0.59575"
                        yFract="0.06641405"
                        z3="5.3531"
                        zFract="0.24832866"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34434"
                        xFract="0.0679899"
                        y3="2.8565"
                        yFract="0.31844187"
                        z3="5.52582"
                        zFract="0.24900486"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6461"
                        xFract="0.31826804"
                        y3="0.61552"
                        yFract="0.06861801"
                        z3="5.51742"
                        zFract="0.24859524"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95145"
                        xFract="0.32081628"
                        y3="2.84189"
                        yFract="0.31681315"
                        z3="5.68876"
                        zFract="0.24918897"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18643"
                        xFract="0.13871887"
                        y3="1.30794"
                        yFract="0.14580881"
                        z3="7.52547"
                        zFract="0.34632945"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50535"
                        xFract="0.14335462"
                        y3="3.52034"
                        yFract="0.39244658"
                        z3="7.66845"
                        zFract="0.34557019"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79453"
                        xFract="0.39226123"
                        y3="1.28216"
                        yFract="0.14293486"
                        z3="7.73702"
                        zFract="0.3488213"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.0645"
                        xFract="0.39057039"
                        y3="3.52328"
                        yFract="0.39277433"
                        z3="7.94393"
                        zFract="0.35116959"/>
                  <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="3.63151"
                        xFract="0.06695548"
                        y3="5.11574"
                        yFract="0.57030135"
                        z3="5.66806"
                        zFract="0.24822409"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.90969"
                        xFract="0.06744099"
                        y3="7.33196"
                        yFract="0.81736498"
                        z3="5.86443"
                        zFract="0.25009332"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.2272"
                        xFract="0.31820538"
                        y3="5.10964"
                        yFract="0.56962133"
                        z3="5.84365"
                        zFract="0.24902338"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50608"
                        xFract="0.31823045"
                        y3="7.33537"
                        yFract="0.81774512"
                        z3="6.03625"
                        zFract="0.25069695"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.78102"
                        xFract="0.14283228"
                        y3="5.75034"
                        yFract="0.64104639"
                        z3="7.92197"
                        zFract="0.35011825"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08945"
                        xFract="0.14289947"
                        y3="8.02675"
                        yFract="0.89481998"
                        z3="8.02777"
                        zFract="0.34752933"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.42254"
                        xFract="0.39584516"
                        y3="5.79227"
                        yFract="0.64572074"
                        z3="8.04473"
                        zFract="0.34821417"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67481"
                        xFract="0.39363672"
                        y3="8.0119"
                        yFract="0.89316451"
                        z3="8.21455"
                        zFract="0.34890064"/>
                  <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="6.21446"
                        xFract="0.56654735"
                        y3="0.61534"
                        yFract="0.06859794"
                        z3="5.69104"
                        zFract="0.24937062"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.50505"
                        xFract="0.56661263"
                        y3="2.86073"
                        yFract="0.31891343"
                        z3="5.86182"
                        zFract="0.24994877"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.80627"
                        xFract="0.81789865"
                        y3="0.60066"
                        yFract="0.06696142"
                        z3="5.83181"
                        zFract="0.24855369"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09309"
                        xFract="0.81592079"
                        y3="2.87628"
                        yFract="0.32064694"
                        z3="6.00428"
                        zFract="0.24917191"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.40533"
                        xFract="0.64274937"
                        y3="1.31608"
                        yFract="0.14671625"
                        z3="7.85188"
                        zFract="0.34664676"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.70528"
                        xFract="0.646958"
                        y3="3.50315"
                        yFract="0.39053024"
                        z3="8.02805"
                        zFract="0.34754943"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.9886"
                        xFract="0.89323351"
                        y3="1.30215"
                        yFract="0.14516334"
                        z3="7.95496"
                        zFract="0.34407615"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26579"
                        xFract="0.89426137"
                        y3="3.50688"
                        yFract="0.39094606"
                        z3="8.1835"
                        zFract="0.34748422"/>
                  <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="8.81681"
                        xFract="0.56873595"
                        y3="5.10591"
                        yFract="0.56920551"
                        z3="6.00932"
                        zFract="0.24936853"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09648"
                        xFract="0.56793834"
                        y3="7.34783"
                        yFract="0.81913416"
                        z3="6.20691"
                        zFract="0.25124806"/>
                  <atom elementType="Cu"
                        id="a59"
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                  <bond atomRefs2="a49 a50" order="S"/>
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                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
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                  <bond atomRefs2="a51 a55" order="S"/>
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                  <bond atomRefs2="a51 a52" order="S"/>
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                  <bond atomRefs2="a52 a56" order="S"/>
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                  <bond atomRefs2="a53 a60" order="S"/>
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                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
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               </bondArray>
               <formula concise="HBr5Cu64">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4466.463999999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
